CHEMDIV-ZINC04598490

MMsINC code: MMs00939032

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₃S
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCC(C)C1C)(C)C
• InChI: InChI=1/C21H31N3O3S/c1-14-8-7-10-16(15(14)2)23-20(25)13-21(3,4)12-19-22-17-9-5-6-11-18(17)28(26,27)24-19/h5-6,9,11,14-16H,7-8,10,12-13H2,1-4H3,(H,22,24)(H,23,25)/t14-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=66.8018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.563 g/mol
• logS: -5.43994
• SlogP: 3.7558
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717938
• Sterimol/B1: 3.68637
• Sterimol/B2: 3.81213
• Sterimol/B3: 5.08702
• Sterimol/B4: 5.85535
• Sterimol/L: 18.7891

Surface and Volume Properties

• Accessible surface: 658.536
• Positive charged surface: 414.428
• Negative charged surface: 244.108
• Volume: 386.5
• Hydrophobic surface: 478.174
• Hydrophilic surface: 180.362

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1