NCID-ZINC04896507

MMsINC code: MMs02413581

• Type: Neutral
• Formula: C₂₉H₂₉N₃O₅S
• SMILES: S(Cc1ccccc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C29H29N3O5S/c33-27(31-26(28(34)35)19-38-18-21-11-5-2-6-12-21)25(15-22-16-30-24-14-8-7-13-23(22)24)32-29(36)37-17-20-9-3-1-4-10-20/h1-14,16,25-26,30H,15,17-19H2,(H,31,33)(H,32,36)(H,34,35)/t25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=106.065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.633 g/mol
• logS: -6.65529
• SlogP: 5.04097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0853023
• Sterimol/B1: 2.73158
• Sterimol/B2: 6.51575
• Sterimol/B3: 6.66412
• Sterimol/B4: 7.13603
• Sterimol/L: 20.5464

Surface and Volume Properties

• Accessible surface: 841.291
• Positive charged surface: 496.557
• Negative charged surface: 342.43
• Volume: 502.125
• Hydrophobic surface: 613.334
• Hydrophilic surface: 227.957

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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