NCID-ZINC01685589

MMsINC code: MMs02318763

• Type: Neutral
• Formula: C₂₀H₁₆N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2ccc(S(O)(=O)=O)cc2)cc1
• InChI: InChI=1/C20H16N2O8S2/c23-19(21-15-5-9-17(10-6-15)31(25,26)27)13-1-2-14(4-3-13)20(24)22-16-7-11-18(12-8-16)32(28,29)30/h1-12H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)

Potential Energy
Epot(MMFF94)=97.8246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.486 g/mol
• logS: -5.425
• SlogP: 1.5532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0131518
• Sterimol/B1: 2.42313
• Sterimol/B2: 2.93847
• Sterimol/B3: 3.40349
• Sterimol/B4: 5.73473
• Sterimol/L: 24.3725

Surface and Volume Properties

• Accessible surface: 711.121
• Positive charged surface: 308.002
• Negative charged surface: 403.119
• Volume: 378.375
• Hydrophobic surface: 398.465
• Hydrophilic surface: 312.656

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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