NCID-ZINC01669825

MMsINC code: MMs02305906

• Type: Neutral
• Formula: C₂₄H₁₈N₂O₉S₂
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2c(c1)cc(S(O)(=O)=O)cc2O
• InChI: InChI=1/C24H18N2O9S2/c27-21-13-19(37(33,34)35)11-16-10-18(36(30,31)32)12-20(22(16)21)26-24(29)15-6-8-17(9-7-15)25-23(28)14-4-2-1-3-5-14/h1-13,27H,(H,25,28)(H,26,29)(H,30,31,32)(H,33,34,35)

Potential Energy
Epot(MMFF94)=112.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.545 g/mol
• logS: -6.94093
• SlogP: 2.412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0132466
• Sterimol/B1: 2.96973
• Sterimol/B2: 3.55106
• Sterimol/B3: 5.79732
• Sterimol/B4: 7.47726
• Sterimol/L: 21.8901

Surface and Volume Properties

• Accessible surface: 768.768
• Positive charged surface: 339.035
• Negative charged surface: 419.333
• Volume: 431.25
• Hydrophobic surface: 434.427
• Hydrophilic surface: 334.341

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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: 2
• Oprea's lead like rule: 0