NCID-ZINC04365609

MMsINC code: MMs02384103

• Type: Ionized
• Formula: C₁₆H₁₁N₃O₇S₂-2
• SMILES: S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1)c(N)cc(S(=O)(=O)[O-])c2
• InChI: InChI=1/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/p-2/b19-18+

Potential Energy
Epot(MMFF94)=78.8676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.41 g/mol
• logS: -4.75767
• SlogP: 2.3512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0139615
• Sterimol/B1: 3.37788
• Sterimol/B2: 3.43032
• Sterimol/B3: 4.48226
• Sterimol/B4: 6.61598
• Sterimol/L: 17.8446

Surface and Volume Properties

• Accessible surface: 581.209
• Positive charged surface: 206.621
• Negative charged surface: 363.749
• Volume: 320.25
• Hydrophobic surface: 305.713
• Hydrophilic surface: 275.496

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 6
• 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