ENAMINE-ZINC05455513

MMsINC code: MMs01615818

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₃S
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)C23CC4CC(C2)CC(C3)C4)c(cc1)C
• InChI: InChI=1/C23H32N2O3S/c1-16-5-6-20(29(27,28)25-7-3-2-4-8-25)12-21(16)24-22(26)23-13-17-9-18(14-23)11-19(10-17)15-23/h5-6,12,17-19H,2-4,7-11,13-15H2,1H3,(H,24,26)/t17-,18+,19-,23-

Potential Energy
Epot(MMFF94)=68.5817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.586 g/mol
• logS: -5.81302
• SlogP: 4.32452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710073
• Sterimol/B1: 2.15427
• Sterimol/B2: 2.95282
• Sterimol/B3: 4.99386
• Sterimol/B4: 9.29544
• Sterimol/L: 17.152

Surface and Volume Properties

• Accessible surface: 663.516
• Positive charged surface: 472.591
• Negative charged surface: 190.925
• Volume: 397
• Hydrophobic surface: 597.003
• Hydrophilic surface: 66.513

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: 1