PUBCHEM-ZINC06268918

MMsINC code: MMs03649718

• Type: Neutral
• Formula: C₈H₁₀NO₂S+
• SMILES: S(C)c1cc([n+](cc1)C)C(O)=O
• InChI: InChI=1/C8H9NO2S/c1-9-4-3-6(12-2)5-7(9)8(10)11/h3-5H,1-2H3/p+1

Potential Energy
Epot(MMFF94)=51.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.239 g/mol
• logS: -1.14008
• SlogP: 1.2904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0198464
• Sterimol/B1: 2.34977
• Sterimol/B2: 2.50041
• Sterimol/B3: 2.53561
• Sterimol/B4: 5.72787
• Sterimol/L: 12.215

Surface and Volume Properties

• Accessible surface: 362.274
• Positive charged surface: 235.885
• Negative charged surface: 126.389
• Volume: 169.125
• Hydrophobic surface: 191.405
• Hydrophilic surface: 170.869

Pharmacophoric Properties

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