Table 3 Drug likeness properties of the nominated compounds.
S. No | Compounds ID | MW | TPSA | HB donor | HB accep | No. Rot bond | LogP | LogS(ESOL) | LogS(Ali) | Violation |
|---|---|---|---|---|---|---|---|---|---|---|
1 | Ref | 464 | 92.35 | 3 | 7 | 9 | 4 | − 5.11 | − 5.71 | 0 |
2 | 5459840 | 478 | 144.11 | 4 | 7 | 5 | 1.94 | − 2.77 | − 3.05 | 0 |
3 | SANC00347 | 434 | 94.45 | 2 | 7 | 0 | 3.46 | − 5.49 | − 5.96 | 0 |
4 | ZINC47009207 | 310 | 102 | 3 | 4 | 8 | 1.06 | − 2.16 | − 2.60 | 0 |
5 | sa32 | 298 | 74 | 2 | 5 | 4 | 3.02 | − 3.72 | − 4.23 | 0 |
6 | SANC00352 | 436 | 109 | 3 | 7 | 1 | 3.51 | − 5.34 | − 5.95 | 0 |
7 | SANC00512 | 664 | 151 | 4 | 7 | 10 | 3.67 | − 6.00 | − 7.20 | 0 |
8 | 442659 | 372 | 76.36 | 0 | 7 | 6 | 3.10 | − 4.40 | − 4.79 | 0 |
9 | 10885340 | 481 | 157 | 4 | 10 | 4 | 1.64 | − 4.14 | − 4.84 | 0 |
10 | ZINC44978511 | 296 | 82.07 | 2 | 3 | 2 | 1.19 | − 2.28 | − 1.71 | 0 |
11 | ZINC23543539 | 311 | 136 | 2 | 6 | 9 | 0.89 | − 2.00 | − 3.18 | 0 |
12 | SANC00856 | 354 | 100 | 3 | 6 | 2 | 2.62 | − 4.27 | − 4.80 | 0 |
13 | SANC01083 | 436 | 188 | 4 | 10 | 6 | − 0.22 | − 2.54 | − 3.68 | 0 |
14 | 6-KA6-TP | 321 | 83.81 | 2 | 5 | 5 | 2.47 | − 3.86 | − 4.38 | 0 |
15 | ZINC48237730 | 308 | 83.16 | 0 | 7 | 3 | 1.89 | − 2.94 | − 2.68 | 0 |
16 | 16736655 | 436 | 53.35 | 1 | 3 | 5 | 1.19 | − 3.93 | − 3.04 | 0 |
17 | 9957384 | 383 | 66.46 | 0 | 7 | 3 | 2.57 | − 4.06 | − 3.79 | 0 |
18 | ZINC20540819 | 258 | 85 | 1 | 5 | 5 | 1.22 | − 2.22 | − 2.21 | 0 |
19 | 7-KA7-TP | 309 | 54.35 | 1 | 3 | 4 | 3.40 | − 4.54 | − 4.81 | 0 |
20 | 8.3-Formylcouma | 374 | 132 | 4 | 7 | 4 | 1.96 | − 3.81 | − 4.73 | 0 |
21 | BB-III-18 | 369 | 87 | 2 | 4 | 3 | 3.21 | − 5.07 | − 5.72 | 0 |
22 | Sa5 | 325 | 68 | 2 | 4 | 6 | 3.19 | 3.27 | − 4.23 | 0 |
23 | Sa10 | 284 | 74 | 2 | 4 | 4 | 2.54 | 2.60 | − 3.52 | 0 |
24 | Sa12 | 344 | 92 | 2 | 7 | 6 | 2.40 | 2.45 | − 3.70 | 0 |
25 | Sa15 | 314 | 83.64 | 2 | 6 | 5 | 2.44 | 2.50 | − 3.59 | 0 |
