NCID-ZINC05023354

MMsINC code: MMs02429237

• Type: Neutral
• Formula: C₃₄H₃₄N₂O₆S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccc(O)cc1)C(OCc1ccccc1)=O
• InChI: InChI=1/C34H34N2O6S/c37-29-18-16-25(17-19-29)20-30(33(39)41-21-26-10-4-1-5-11-26)35-32(38)31(24-43-23-28-14-8-3-9-15-28)36-34(40)42-22-27-12-6-2-7-13-27/h1-19,30-31,37H,20-24H2,(H,35,38)(H,36,40)/t30-,31-/m1/s1

Potential Energy
Epot(MMFF94)=140.274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.72 g/mol
• logS: -8.18367
• SlogP: 6.19047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524364
• Sterimol/B1: 3.51539
• Sterimol/B2: 5.05073
• Sterimol/B3: 7.95287
• Sterimol/B4: 8.05246
• Sterimol/L: 22.7541

Surface and Volume Properties

• Accessible surface: 998.142
• Positive charged surface: 597.491
• Negative charged surface: 400.651
• Volume: 573.375
• Hydrophobic surface: 831.742
• Hydrophilic surface: 166.4

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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