NCID-ZINC01669804

MMsINC code: MMs02305877

• Type: Neutral
• Formula: C₁₇H₁₄N₂O₇S₂
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)c2ccc(N)cc2)c2c(c1)cc(S(O)(=O)=O)cc2
• InChI: InChI=1/C17H14N2O7S2/c18-12-3-1-10(2-4-12)17(20)19-16-9-14(28(24,25)26)8-11-7-13(27(21,22)23)5-6-15(11)16/h1-9H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)

Potential Energy
Epot(MMFF94)=75.943 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: 0.01915
• Sterimol/B1: 2.41699
• Sterimol/B2: 3.48966
• Sterimol/B3: 6.28217
• Sterimol/B4: 6.61088
• Sterimol/L: 17.3183

Surface and Volume Properties

• Accessible surface: 611.019
• Positive charged surface: 263.739
• Negative charged surface: 337.215
• Volume: 326.125
• Hydrophobic surface: 281.69
• Hydrophilic surface: 329.329

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