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Table 3 In silico prediction of the synthesized sulfonamides 4af and 6af

From: Design, synthesis, ADME prediction and pharmacological evaluation of novel benzimidazole-1,2,3-triazole-sulfonamide hybrids as antimicrobial and antiproliferative agents

Compd. no MW (g/mol) Physicochemical properties Drug likeness
TPSA O/NH VIOL VOL HBA HBD GPC ICM KI NRL PI EN
4a 493 131 2 0 404 10 2 − 0.15 − 0.60 − 0.25 − 0.72 − 0.44 − 0.08
4b 465 131 2 0 371 10 2 − 0.10 − 0.45 − 0.13 − 0.73 − 0.40 − 0.00
4c 464 118 2 0 375 9 2 − 0.04 − 0.38 − 0.16 − 0.68 − 0.24 0.06
4d 470 118 2 0 365 9 2 − 0.27 − 0.59 − 0.21 − 0.86 − 0.37 0.00
4e 481 131 2 0 389 12 2 − 0.05 − 0.62 − 0.39 − 0.83 − 0.46 − 0.21
4f 428 155 5 0 341 12 5 − 0.04 − 0.22 − 0.16 − 0.82 0.09 0.08
6a 834 223 2 2 680 20 8 − 2.04 − 3.48 − 2.85 − 3.16 − 1.60 − 2.52
6b 778 223 2 2 615 20 2 − 1.27 − 2.62 − 1.87 − 2.24 − 0.98 − 1.68
6c 777 197 2 2 623 18 2 − 1.23 − 2.57 − 1.89 − 2.22 − 0.89 − 1.62
6d 789 197 2 2 604 18 2 − 1.06 − 2.29 − 1.53 − 1.91 − 0.73 − 1.30
6e 813 223 2 2 652 20 2 − 1.53 − 3.15 − 2.46 − 2.76 − 1.36 − 2.17
6f 706 271 8 2 555 20 2 − 0.41 − 1.37 − 0.87 − 1.23 − 0.10 − 0.69
Cipro. 331 75 2 0 285 6 2 − 0.12 − 0.04 − 0.07 − 0.19 − 0.20 0.28
Fluco. 306 82 1 0 249 7 1 − 0.04 − 0.01 − 0.09 − 0.23 − 0.09 0.03
  1. TPSA, total polar surface area; O/NH, O–HN interaction; VIOL, number of violation; VOL, volume; GPC, GPCR ligand; ICM, ion channel modulator; KI, kinase inhibitor; NRL, nuclear receptor ligand; PI, protease inhibitor; EI, enzyme inhibitor; Cipro., Ciprofloxacin; Fluco., Fluconazole; number of hydrogen bond donor (HBD) and acceptor (HBA)