PUBCHEM-ZINC06062887

MMsINC code: MMs03518915

• Type: Ionized
• Formula: C₅H₄NO₂S-
• SMILES: s1ccc(C(=O)[O-])c1N
• InChI: InChI=1/C5H5NO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,6H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=6.57383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.158 g/mol
• logS: -1.30062
• SlogP: -0.3062
• Reactive groups: 0

Topological Properties

• Globularity: 1.70884e-08
• Sterimol/B1: 2.18485
• Sterimol/B2: 2.18515
• Sterimol/B3: 4.11238
• Sterimol/B4: 4.66012
• Sterimol/L: 8.39127

Surface and Volume Properties

• Accessible surface: 281.804
• Positive charged surface: 116.742
• Negative charged surface: 165.062
• Volume: 113.625
• Hydrophobic surface: 140.596
• Hydrophilic surface: 141.208

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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