NCID-ZINC01590501

MMsINC code: MMs02245452

• Type: Neutral
• Formula: C₁₇H₁₄N₂O₇S₃
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)C)ccc1\C=C\c1cc(S(O)(=O)=O)c(N=C=S)cc1
• InChI: InChI=1/C17H14N2O7S3/c1-11(20)19-14-6-5-13(16(9-14)28(21,22)23)4-2-12-3-7-15(18-10-27)17(8-12)29(24,25)26/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b4-2+

Potential Energy
Epot(MMFF94)=93.0904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.504 g/mol
• logS: -5.43879
• SlogP: 1.9117
• Reactive groups: 1

Topological Properties

• Globularity: 0.0115332
• Sterimol/B1: 2.89318
• Sterimol/B2: 3.04325
• Sterimol/B3: 4.23968
• Sterimol/B4: 6.6864
• Sterimol/L: 19.1482

Surface and Volume Properties

• Accessible surface: 657.213
• Positive charged surface: 267.365
• Negative charged surface: 389.848
• Volume: 354.25
• Hydrophobic surface: 280.31
• Hydrophilic surface: 376.903

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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