NCID-ZINC05119251

MMsINC code: MMs02442763

• Type: Neutral
• Formula: C₃₄H₃₄N₂O₆S
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(OC)=O)CO
• InChI: InChI=1/C34H34N2O6S/c1-41-32(39)29(22-37)35-31(38)30(36-33(40)42-23-25-14-6-2-7-15-25)24-43-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29-30,37H,22-24H2,1H3,(H,35,38)(H,36,40)/t29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=185.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.72 g/mol
• logS: -8.28161
• SlogP: 5.2347
• Reactive groups: 0

Topological Properties

• Globularity: 0.172146
• Sterimol/B1: 2.4565
• Sterimol/B2: 5.41966
• Sterimol/B3: 5.74438
• Sterimol/B4: 15.0962
• Sterimol/L: 18.9168

Surface and Volume Properties

• Accessible surface: 959.768
• Positive charged surface: 598.676
• Negative charged surface: 361.092
• Volume: 568.875
• Hydrophobic surface: 800.849
• Hydrophilic surface: 158.919

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