NCID-ZINC04522856

MMsINC code: MMs02389486

• Type: Neutral
• Formula: C₂₆H₁₈N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1ccc(Nc2c3c(C(=O)c4c(ccc(S(O)(=O)=O)c4)C3=O)c(Nc3ccccc3)cc2)cc1
• InChI: InChI=1/C26H18N2O8S2/c29-25-19-11-10-18(38(34,35)36)14-20(19)26(30)24-22(27-15-4-2-1-3-5-15)13-12-21(23(24)25)28-16-6-8-17(9-7-16)37(31,32)33/h1-14,27-28H,(H,31,32,33)(H,34,35,36)

Potential Energy
Epot(MMFF94)=144.708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.568 g/mol
• logS: -7.22578
• SlogP: 3.3112
• Reactive groups: 0

Topological Properties

• Globularity: 0.230894
• Sterimol/B1: 2.58126
• Sterimol/B2: 3.69671
• Sterimol/B3: 7.05921
• Sterimol/B4: 10.3068
• Sterimol/L: 16.9826

Surface and Volume Properties

• Accessible surface: 757.167
• Positive charged surface: 360.12
• Negative charged surface: 397.047
• Volume: 446.125
• Hydrophobic surface: 447.539
• Hydrophilic surface: 309.628

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: 1
• Oprea's lead like rule: 0