Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions
Table 5
Drug likeness predictions of compounds, computed by SwissADME.
S. no.
Ligands
Mol. Wt. (g/mol)
NHD
NHA
NRB
TPSA (A°2)
Log P (iLOGP) lipophilicity
Log S (ESOL) water solubility
Synthetic accessibility
Lipinski’s rule of five with zero violations
7
C9H7N3O2S
221.24
1
3
2
112.97
1.13
−3.15
2.28
0
11a
C16H13N3O4S2
375.42
1
5
5
141.50
1.97
−4.65
3.21
0
11b
C15H11N3O4S2
361.40
1
5
5
141.50
2.04
−4.35
3.10
0
Sulfathiazole (C9H9N3O2S2)
255.32
2
3
3
121.70
0.69
−1.77
2.80
0
Ascorbic acid (C6H8O6)
176.12
4
6
2
107.22
-0.31
0.23
3.47
0
NHD = number of hydrogen donors, NHA = number of hydrogen acceptors, NRB = number of rotatable bonds, and TPSA = total polar surface area.
