Table 7 Chemo-informatics analysis of designed chemical compounds.

From: Synthesis, in vitro evaluation and computational modelling of benzene sulfonamide derivatives as Dickkopf 1 inhibitors for anticancer drug development

Ligands

Mol. Wt(g/mol)

No. HBA

No. HBD

Mol. Logp(mg/L)

PSA

(A2)

Mol.Vol

(A3)

Drug Score

5a

429

7

4

3.81

88

380

0.08

5b

482

7

4

4.72

88

392

0.47

5c

458

7

4

3.53

91

407

0.12

5d

532

7

4

5.53

89

486

-0.38

5e

448

7

4

4.13

88

377

0.80

5f

461

9

5

3.12

112

403

0.16

5 g

431

8

5

3.15

105

370

0.21

5 h

492

7

4

4.14

88

380

-0.02

5i

431

8

5

3.15

105

370

0.56

5j

433

7

4

3.56

88

364

0.15

  1. Abbrevation: HBA = No of hydrogen bond acceptor, HBD = No of hydrogen bond donor, LogP = lippophilicity of partition coefficient, LogS = lippopilicity of water, PSA = polar surface area.
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