Table 3 Drug likeness analysis of designed Benzimidazole derivatives (P1–P50).

From: Molecular docking and pharmacokinetics of benzimidazole-based FtsZ inhibitors for tuberculosis

Comp. Code	Physicochemical properties						Lipinski’s Rule	%Abs	N viol	N rot
Comp. Code	R	MW	TPSA	milogP	H_A	H_D	Lipinski’s Rule	%Abs	N viol	N rot
P1	CH₂CH₃	311.34	87.38	3.70	4	3	Yes	78.85	0	5
P2	CH₂CH₂CH₂CH₃	339.39	87.38	4.60	4	3	Yes	78.85	0	7
P3	CH₂CH₂CH₃	325.37	87.38	4.06	4	3	Yes	78.85	0	6
P4	CH₂COOH	341.32	124.68	2.37	6	4	Yes	65.99	0	6
P5	2–OHC₆H₄	375.38	107.61	4.18	5	4	Yes	71.87	0	5
P6	CH₂CH₂COOH	355.35	124.68	2.67	6	4	Yes	65.99	0	7
P7	3–OHC₆H₄	375.38	107.61	4.18	5	4	Yes	71.87	0	5
P8	4–OHC₆H₄	375.38	107.61	4.18	5	4	Yes	71.87	0	5
P9	2,3–OHC₆H₃	391.38	127.84	3.82	6	5	Yes	64.90	0	5
P10	2,4–OHC₆H₃	391.38	127.84	3.82	6	5	Yes	64.90	0	5
P11	2,5–OHC₆H₃	391.38	127.84	3.82	6	5	Yes	64.90	0	5
P12	2,6–OHC₆H₃	391.38	127.84	3.82	6	5	Yes	64.90	0	5
P13	3,4–OHC₆H₃	391.38	127.84	3.82	6	5	Yes	64.90	0	5
P14	3,5–OHC₆H₃	391.38	127.84	3.82	6	5	Yes	64.90	0	5
P15	3–ClC₆H₄	393.83	87.38	5.16	4	3	Yes	78.85	0	5
P16	2–CH₃C₆H₄	373.41	87.38	4.90	4	3	Yes	78.85	0	5
P17	2–COOHC₆H₄	403.39	124.68	4.06	6	4	Yes	65.99	0	6
P18	2–NH₂C₆H₄	374.40	113.40	3.85	4	5	Yes	69.88	0	5
P19	3–NO₂C₆H₄	404.38	133.20	4.36	6	3	Yes	63.05	0	6
P20	2–COOHC₆H₄	403.39	124.68	4.06	6	4	Yes	65.99	0	6
P21	3–BrC₆H₄	438.28	87.38	5.23	4	3	Yes	78.85	0	5
P22	4–BrC₆H₄	438.28	87.38	5.23	4	3	Yes	78.85	0	5
P23	4–CH₂BrC₆H₄	452.31	87.38	5.09	4	3	Yes	78.85	0	6
P24	4–NO₂C₆H₄	404.38	133.20	4.36	6	3	Yes	63.05	0	6
P25	3,4,5–OHC₆H₂	407.38	148.06	3.47	7	6	Yes	57.92	1	5
P26	CH=CH–C₆H₅	385.42	87.38	5.18	4	3	Yes	78.85	0	6
P27	6–NO₂C₆H₄	404.38	133.20	4.36	6	3	Yes	63.05	0	6
P28	4–CH₃C₆H₄	373.41	87.38	4.90	4	3	Yes	78.85	0	5
P29	2–NH₂–3–OH–C₆H₃	390.40	133.63	3.50	5	5	Yes	62.90	0	5
P30	CH=CH–3,4,5–OHC₆H₃	433.42	148.06	4.11	7	6	Yes	57.92	1	6
P31	CH=CH–4–OHC₆H₄	401.42	107.61	4.82	5	4	Yes	71.87	0	6
P32	2–OCOCH₃C₆H₄	405.41	105.85	4.29	6	3	Yes	72.48	0	7
P33	2-OH–3–CH₃C₆H₃	389.41	107.61	4.54	5	4	Yes	71.87	0	5
P34	2–OH–5–SO₃HC₆H₃	455.45	161.98	2.93	8	5	Yes	53.12	0	6
P35	3–CH₃–4–NO₂C₆H₃	418.41	133.20	4.73	6	3	Yes	63.05	0	6
P36	4–CH₃–6–NO₂C₆H₃	418.41	133.20	4.73	6	3	Yes	63.05	0	6
P37	CH₃CHOH	327.34	107.61	2.42	5	4	Yes	71.87	0	5
P38	2,5–OHC₆H₃	391.38	127.84	3.82	6	5	Yes	64.90	0	5
P39	3–OCH₃–4–OHC₆H₃	405.41	116.84	4.15	6	4	Yes	68.69	0	6
P40	4–OCH₃C₆H₄	389.41	96.61	4.51	5	3	Yes	75.67	0	6
P41	COCH₃	401.42	104.45	2.89	5	3	Yes	72.96	0	6
P42	CH₂–CHOH–COOH	371.35	144.91	2.11	7	5	Yes	59.01	0	7
P43	Pyridine	360.37	100.27	3.46	5	3	Yes	74.41	0	5
P44	CH=CH–COOH	353.33	124.68	2.86	6	4	Yes	65.99	0	6
P45	CH=CH₂	309.32	87.38	3.68	4	3	Yes	78.85	0	5
P46	(CH₂OH)₅	433.42	188.52	− 0.48	9	8	No	43.96	2	9
P47	COOH	327.30	124.68	2.73	6	4	Yes	65.99	0	5
P48	(CH₂)₃COOH	369.38	124.68	3.02	6	4	Yes	65.99	0	8
P49	(CH₂OH)₂COOH	387.35	165.13	1.00	8	6	Yes	52.03	1	7
P50	CH₂NHCOC₆H₅	416.44	116.48	3.68	5	4	Yes	68.81	0	7
PAS	–	153.14	83.55	1.32	3	3	Yes	80.17	0	1
Isoniazid	–	137.14	68.01	− 0.70	3	2	Yes	85.54	0	2
Ethambutol	–	204.31	64.52	− 0.08	4	4	Yes	86.74	0	9

^aMW Molecular weight (g/mol), ^bTPSA Total Polar Surface Area (A⁰), ^cmiLogP Molinspiration Partition coefficient, ^d%Abs: %Abs = 109 − (0.345 × TPSA), ^enviol: number of violations, ^fnrotb: number of rotatable bonds, H_A: number of Hydrogen bond acceptors, H_D: number of hydrogen bond donors.

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Table 3 Drug likeness analysis of designed Benzimidazole derivatives (P1–P50).

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