PUBCHEM-ZINC06549169

MMsINC code: MMs03792168

• Type: Neutral
• Formula: C₅H₅NO₂S
• SMILES: [SH](=O)(=O)c1ccncc1
• InChI: InChI=1/C5H5NO2S/c7-9(8)5-1-3-6-4-2-5/h1-4,9H

Potential Energy
Epot(MMFF94)=19.9869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.166 g/mol
• logS: -0.87876
• SlogP: 0.0519
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645864
• Sterimol/B1: 2.41887
• Sterimol/B2: 2.69453
• Sterimol/B3: 3.20306
• Sterimol/B4: 4.82419
• Sterimol/L: 8.56728

Surface and Volume Properties

• Accessible surface: 288.266
• Positive charged surface: 161.631
• Negative charged surface: 126.635
• Volume: 114.5
• Hydrophobic surface: 188.411
• Hydrophilic surface: 99.855

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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