ENAMINE-ZINC03299414

MMsINC code: MMs01357672

• Type: Neutral
• Formula: C₃₂H₂₅NO₅S
• SMILES: S(=O)(=O)(Nc1cc(C(C(=O)c2ccccc2)C(=O)c2ccccc2)c(O)c2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1/C32H25NO5S/c1-21-16-18-24(19-17-21)39(37,38)33-28-20-27(32(36)26-15-9-8-14-25(26)28)29(30(34)22-10-4-2-5-11-22)31(35)23-12-6-3-7-13-23/h2-20,29,33,36H,1H3

Potential Energy
Epot(MMFF94)=146.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.62 g/mol
• logS: -9.14466
• SlogP: 6.50402
• Reactive groups: 0

Topological Properties

• Globularity: 0.297377
• Sterimol/B1: 3.57036
• Sterimol/B2: 5.50595
• Sterimol/B3: 5.64965
• Sterimol/B4: 9.56873
• Sterimol/L: 17.1482

Surface and Volume Properties

• Accessible surface: 752.608
• Positive charged surface: 382.817
• Negative charged surface: 361.028
• Volume: 495
• Hydrophobic surface: 620.102
• Hydrophilic surface: 132.506

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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