ENAMINE-ZINC03187842

MMsINC code: MMs01300017

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₄S
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C12CC3(O)CC(C1)CC(C2)C3
• InChI: InChI=1/C28H34N2O4S/c31-26(22-4-10-25(11-5-22)35(33,34)30-12-2-1-3-13-30)29-24-8-6-23(7-9-24)27-15-20-14-21(16-27)18-28(32,17-20)19-27/h4-11,20-21,32H,1-3,12-19H2,(H,29,31)/t20-,21+,27+,28-

Potential Energy
Epot(MMFF94)=114.828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.656 g/mol
• logS: -6.35434
• SlogP: 4.6962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361208
• Sterimol/B1: 2.22078
• Sterimol/B2: 4.12715
• Sterimol/B3: 4.31467
• Sterimol/B4: 6.65074
• Sterimol/L: 22.7348

Surface and Volume Properties

• Accessible surface: 763.275
• Positive charged surface: 511.097
• Negative charged surface: 252.179
• Volume: 463.75
• Hydrophobic surface: 629.326
• Hydrophilic surface: 133.949

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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