NCID-ZINC01669803

MMsINC code: MMs02305875

• Type: Neutral
• Formula: C₁₇H₁₄N₂O₇S₂
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1cc(NC(=O)c1ccc(N)cc1)cc2
• InChI: InChI=1/C17H14N2O7S2/c18-12-4-1-10(2-5-12)17(20)19-13-6-3-11-7-14(27(21,22)23)9-16(15(11)8-13)28(24,25)26/h1-9H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)

Potential Energy
Epot(MMFF94)=82.7006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.438 g/mol
• logS: -5.05377
• SlogP: 1.0363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0179471
• Sterimol/B1: 2.15874
• Sterimol/B2: 3.32655
• Sterimol/B3: 3.61793
• Sterimol/B4: 7.2139
• Sterimol/L: 19.1886

Surface and Volume Properties

• Accessible surface: 614.128
• Positive charged surface: 271.019
• Negative charged surface: 332.27
• Volume: 326.875
• Hydrophobic surface: 284.262
• Hydrophilic surface: 329.866

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• 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: 1