CHEMDIV-ZINC04902273

MMsINC code: MMs00962401

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₃S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NCCC=1CCCCC=1)c1cccnc1
• InChI: InChI=1/C19H27N3O3S/c23-19(21-12-8-16-5-2-1-3-6-16)17-9-13-22(14-10-17)26(24,25)18-7-4-11-20-15-18/h4-5,7,11,15,17H,1-3,6,8-10,12-14H2,(H,21,23)

Potential Energy
Epot(MMFF94)=26.6428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.509 g/mol
• logS: -2.48908
• SlogP: 2.489
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625922
• Sterimol/B1: 2.80273
• Sterimol/B2: 3.24598
• Sterimol/B3: 4.26192
• Sterimol/B4: 7.8531
• Sterimol/L: 17.8602

Surface and Volume Properties

• Accessible surface: 641.14
• Positive charged surface: 459.669
• Negative charged surface: 181.47
• Volume: 357
• Hydrophobic surface: 517.437
• Hydrophilic surface: 123.703

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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