PUBCHEM-ZINC06025820

MMsINC code: MMs03500793

• Type: Ionized
• Formula: C₇H₅N₂O₃S-
• SMILES: S(=O)(=O)([O-])c1n2c(C=CC=C2)cn1
• InChI: InChI=1/C7H6N2O3S/c10-13(11,12)7-8-5-6-3-1-2-4-9(6)7/h1-5H,(H,10,11,12)/p-1

Potential Energy
Epot(MMFF94)=41.5712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.194 g/mol
• logS: -1.66015
• SlogP: 0.2847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371643
• Sterimol/B1: 3.04632
• Sterimol/B2: 3.04662
• Sterimol/B3: 3.62122
• Sterimol/B4: 5.14755
• Sterimol/L: 10.886

Surface and Volume Properties

• Accessible surface: 337.099
• Positive charged surface: 140.787
• Negative charged surface: 196.312
• Volume: 153.625
• Hydrophobic surface: 208.177
• Hydrophilic surface: 128.922

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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