PUBCHEM-ZINC02027592

MMsINC code: MMs02857924

• Type: Ionized
• Formula: C₅H₅NO₂S
• SMILES: s1cc[n+](c1)CC(=O)[O-]
• InChI: InChI=1/C5H5NO2S/c7-5(8)3-6-1-2-9-4-6/h1-2,4H,3H2

Potential Energy
Epot(MMFF94)=8.0613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.166 g/mol
• logS: -0.38042
• SlogP: -0.9481
• Reactive groups: 0

Topological Properties

• Globularity: 0.14253
• Sterimol/B1: 2.70181
• Sterimol/B2: 2.7333
• Sterimol/B3: 3.20079
• Sterimol/B4: 4.65108
• Sterimol/L: 9.242

Surface and Volume Properties

• Accessible surface: 296.542
• Positive charged surface: 153.467
• Negative charged surface: 143.075
• Volume: 120.5
• Hydrophobic surface: 181.258
• Hydrophilic surface: 115.284

Pharmacophoric Properties

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