NCID-ZINC04914474

MMsINC code: MMs02415632

• Type: Neutral
• Formula: C₂₇H₂₈N₂O₆S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
• InChI: InChI=1/C27H28N2O6S/c30-22-13-11-19(12-14-22)15-23(26(32)33)28-25(31)24(18-36-17-21-9-5-2-6-10-21)29-27(34)35-16-20-7-3-1-4-8-20/h1-14,23-24,30H,15-18H2,(H,28,31)(H,29,34)(H,32,33)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=105.973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.595 g/mol
• logS: -6.00344
• SlogP: 4.26527
• Reactive groups: 0

Topological Properties

• Globularity: 0.162571
• Sterimol/B1: 2.9063
• Sterimol/B2: 5.73979
• Sterimol/B3: 6.39416
• Sterimol/B4: 12.6561
• Sterimol/L: 17.2813

Surface and Volume Properties

• Accessible surface: 858.918
• Positive charged surface: 507.784
• Negative charged surface: 351.134
• Volume: 478
• Hydrophobic surface: 628.423
• Hydrophilic surface: 230.495

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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