NCID-ZINC01655649

MMsINC code: MMs02294233

• Type: Neutral
• Formula: C₂₁H₁₈N₄O₈S₂
• SMILES: S(O)(=O)(=O)c1ccc(N2NC(=C)\C(=C/c3c(nn(c3O)-c3ccc(S(O)(=O)=O)cc3)C)\C2=O)cc1
• InChI: InChI=1/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,22,27H,1H2,2H3,(H,28,29,30)(H,31,32,33)/b18-11+

Potential Energy
Epot(MMFF94)=154.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.527 g/mol
• logS: -4.68895
• SlogP: 0.69682
• Reactive groups: 1

Topological Properties

• Globularity: 0.031261
• Sterimol/B1: 2.17332
• Sterimol/B2: 2.49485
• Sterimol/B3: 4.54555
• Sterimol/B4: 9.70881
• Sterimol/L: 22.566

Surface and Volume Properties

• Accessible surface: 731.732
• Positive charged surface: 337.063
• Negative charged surface: 394.669
• Volume: 413.625
• Hydrophobic surface: 379.342
• Hydrophilic surface: 352.39

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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