PUBCHEM-ZINC06223599

MMsINC code: MMs03618663

• Type: Ionized
• Formula: C₆H₆NO₂S-
• SMILES: s1cc(nc1CC(=O)[O-])C
• InChI: InChI=1/C6H7NO2S/c1-4-3-10-5(7-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=9.40113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.185 g/mol
• logS: -0.69104
• SlogP: -0.25611
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886289
• Sterimol/B1: 2.29109
• Sterimol/B2: 3.04601
• Sterimol/B3: 3.26551
• Sterimol/B4: 4.62198
• Sterimol/L: 10.6082

Surface and Volume Properties

• Accessible surface: 326.736
• Positive charged surface: 149.59
• Negative charged surface: 177.146
• Volume: 135.25
• Hydrophobic surface: 223.168
• Hydrophilic surface: 103.568

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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