PUBCHEM-ZINC05161727

MMsINC code: MMs03217185

• Type: Ionized
• Formula: C₆H₅N₂O₆S-
• SMILES: S(Oc1ccc([N+](=O)[O-])cc1N)(=O)(=O)[O-]
• InChI: InChI=1/C6H6N2O6S/c7-5-3-4(8(9)10)1-2-6(5)14-15(11,12)13/h1-3H,7H2,(H,11,12,13)/p-1

Potential Energy
Epot(MMFF94)=44.4567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 233.18 g/mol
• logS: -2.15036
• SlogP: 0.016
• Reactive groups: 0

Topological Properties

• Globularity: 0.0363099
• Sterimol/B1: 2.32889
• Sterimol/B2: 2.7503
• Sterimol/B3: 3.61813
• Sterimol/B4: 5.49038
• Sterimol/L: 12.1964

Surface and Volume Properties

• Accessible surface: 363.494
• Positive charged surface: 113.69
• Negative charged surface: 249.804
• Volume: 160
• Hydrophobic surface: 117.989
• Hydrophilic surface: 245.505

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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