ENAMINE-ZINC06080371

MMsINC code: MMs01653110

• Type: Neutral
• Formula: C₂₄H₃₄N₂O₃S
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)CC23CC4CC(C2)CC(C3)C4)c(cc1)C
• InChI: InChI=1/C24H34N2O3S/c1-17-5-6-21(30(28,29)26-7-3-2-4-8-26)12-22(17)25-23(27)16-24-13-18-9-19(14-24)11-20(10-18)15-24/h5-6,12,18-20H,2-4,7-11,13-16H2,1H3,(H,25,27)/t18-,19+,20-,24-

Potential Energy
Epot(MMFF94)=84.0837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.613 g/mol
• logS: -6.95514
• SlogP: 4.71462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855969
• Sterimol/B1: 2.21897
• Sterimol/B2: 2.89866
• Sterimol/B3: 5.06034
• Sterimol/B4: 10.9202
• Sterimol/L: 16.1311

Surface and Volume Properties

• Accessible surface: 671.276
• Positive charged surface: 484.273
• Negative charged surface: 187.003
• Volume: 413
• Hydrophobic surface: 602.906
• Hydrophilic surface: 68.37

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 0