ENAMINE-ZINC03174720

MMsINC code: MMs01295394

• Type: Neutral
• Formula: C₃₃H₃₈N₂O₃S
• SMILES: S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)C12CC3(CC(C1)CC(C2)C3)c1ccccc1
• InChI: InChI=1/C33H38N2O3S/c1-3-35(4-2)39(37,38)30-16-10-26(11-17-30)31(36)34-29-14-12-28(13-15-29)33-21-24-18-25(22-33)20-32(19-24,23-33)27-8-6-5-7-9-27/h5-17,24-25H,3-4,18-23H2,1-2H3,(H,34,36)/t24-,25+,32+,33-

Potential Energy
Epot(MMFF94)=144.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.744 g/mol
• logS: -10.2298
• SlogP: 6.759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301096
• Sterimol/B1: 3.54387
• Sterimol/B2: 3.90863
• Sterimol/B3: 4.57686
• Sterimol/B4: 7.78476
• Sterimol/L: 24.0969

Surface and Volume Properties

• Accessible surface: 835.953
• Positive charged surface: 520.352
• Negative charged surface: 315.601
• Volume: 527.625
• Hydrophobic surface: 704.469
• Hydrophilic surface: 131.484

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0