Table 5 Chemo-informatics of compounds 2a–2h

Mol. formula

C₁₃H₁₂N₂O₂S

C₁₃H₁₂N₂O₃S

C₁₃H₁₂N₂O₃S

C₁₃H₁₂N₂O₃S

C₁₄H₁₄N₂O₄S

C₁₄H₁₄N₂O₂S

C₁₄H₁₄N₂O₃S

C₁₅H₁₇N₃O₂S

Molecular weight (g/mol)

260.31

276.31

276.31

276.31

306.33

274.33

290.33

303.38

No. of HBA

5

6

6

6

7

5

6

6

No. of HBD

0

1

1

1

1

0

1

0

No. of rotatable bonds

4

4

4

4

5

4

4

5

Mol. LogP

3.36

2.98

3.10

3.10

3.07

3.33

2.95

3.48

Mol. PSA (Ų)

39.17

55.71

56.78

56.78

63.34

38.50

55.04

41.97

Molar refractivity (cm³)

73.33

74.18

74.18

74.18

79.99

77.75

78.60

86.13

Density (g/cm³)

1.22

1.32

1.32

1.32

1.32

1.20

1.29

1.19

Surface tension (dyne/cm)

46.5

51.0

51.0

51.0

48.5

43.8

47.8

43.4

Polarizability (cm³)

29.07

29.40

29.40

29.40

31.71

30.82

31.16

34.14

Molar volume (ų)

238.45

248.98

249.07

249.00

281.72

263.23

274.41

288.00

Drug likeness

− 0.32

− 0.19

0.30

0.22

0.20

− 0.46

0.15

− 0.48

Lipinski’s rule validation

Yes

Yes

Yes

Yes

Yes

Yes

Yes

No