NCID-ZINC04804181

MMsINC code: MMs02408476

• Type: Neutral
• Formula: C₂₇H₁₉N₃O₉S₂
• SMILES: S(O)(=O)(=O)c1cc2c(ccc(NC(=O)c3ccccc3)c2)c(O)c1N=Nc1cc2c(cc1)c(O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C27H19N3O9S2/c31-23-14-20(40(34,35)36)12-16-11-19(7-8-21(16)23)29-30-25-24(41(37,38)39)13-17-10-18(6-9-22(17)26(25)32)28-27(33)15-4-2-1-3-5-15/h1-14,31-32H,(H,28,33)(H,34,35,36)(H,37,38,39)/b30-29+

Potential Energy
Epot(MMFF94)=130.49 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.593 g/mol
• logS: -8.37967
• SlogP: 4.4339
• Reactive groups: 0

Topological Properties

• Globularity: 0.00811176
• Sterimol/B1: 3.12003
• Sterimol/B2: 3.41342
• Sterimol/B3: 4.8253
• Sterimol/B4: 8.53309
• Sterimol/L: 25.4307

Surface and Volume Properties

• Accessible surface: 827.292
• Positive charged surface: 381.875
• Negative charged surface: 427.582
• Volume: 474.625
• Hydrophobic surface: 493.138
• Hydrophilic surface: 334.154

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0