NCID-ZINC05395411

MMsINC code: MMs02458651

• Type: Neutral
• Formula: C₃₁H₃₅N₃O₆S₂
• SMILES: S(C(c1ccccc1)c1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)NCC(OCC)=O)CS
• InChI: InChI=1/C31H35N3O6S2/c1-2-39-27(35)18-32-29(36)25(20-41)33-30(37)26(34-31(38)40-19-22-12-6-3-7-13-22)21-42-28(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,25-26,28,41H,2,18-21H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=152.348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.768 g/mol
• logS: -8.20449
• SlogP: 4.26
• Reactive groups: 1

Topological Properties

• Globularity: 0.056413
• Sterimol/B1: 3.15001
• Sterimol/B2: 6.62427
• Sterimol/B3: 7.58395
• Sterimol/B4: 8.24961
• Sterimol/L: 23.9964

Surface and Volume Properties

• Accessible surface: 1010.93
• Positive charged surface: 627.634
• Negative charged surface: 383.291
• Volume: 573.875
• Hydrophobic surface: 782.224
• Hydrophilic surface: 228.706

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