CHEMDIV-ZINC04598469

MMsINC code: MMs00939022

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₃S
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCCCC1)(C)C
• InChI: InChI=1/C20H29N3O3S/c1-20(2,14-19(24)21-15-9-5-3-4-6-10-15)13-18-22-16-11-7-8-12-17(16)27(25,26)23-18/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,21,24)(H,22,23)

Potential Energy
Epot(MMFF94)=68.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.536 g/mol
• logS: -5.23817
• SlogP: 3.6539
• Reactive groups: 0

Topological Properties

• Globularity: 0.049922
• Sterimol/B1: 2.3263
• Sterimol/B2: 3.977
• Sterimol/B3: 5.27416
• Sterimol/B4: 5.81438
• Sterimol/L: 18.3572

Surface and Volume Properties

• Accessible surface: 641.993
• Positive charged surface: 412.199
• Negative charged surface: 229.794
• Volume: 367.25
• Hydrophobic surface: 490.113
• Hydrophilic surface: 151.88

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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