NCID-ZINC05758588

MMsINC code: MMs02494829

• Type: Neutral
• Formula: C₁₇H₁₆N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1cc-2c(cc1NC(=O)C)Cc1cc(NC(=O)C)c(S(O)(=O)=O)cc1-2
• InChI: InChI=1/C17H16N2O8S2/c1-8(20)18-14-4-10-3-11-5-15(19-9(2)21)17(29(25,26)27)7-13(11)12(10)6-16(14)28(22,23)24/h4-7H,3H2,1-2H3,(H,18,20)(H,19,21)(H,22,23,24)(H,25,26,27)

Potential Energy
Epot(MMFF94)=82.9693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.453 g/mol
• logS: -4.80118
• SlogP: 0.53657
• Reactive groups: 0

Topological Properties

• Globularity: 0.018336
• Sterimol/B1: 2.39186
• Sterimol/B2: 3.24419
• Sterimol/B3: 3.73184
• Sterimol/B4: 7.46813
• Sterimol/L: 17.6814

Surface and Volume Properties

• Accessible surface: 630.318
• Positive charged surface: 312.553
• Negative charged surface: 306.993
• Volume: 341.25
• Hydrophobic surface: 331.846
• Hydrophilic surface: 298.472

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: 1