PUBCHEM-ZINC02027592

MMsINC code: MMs02857923

• Type: Neutral
• Formula: C₅H₆NO₂S+
• 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/p+1

Potential Energy
Epot(MMFF94)=18.5898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.174 g/mol
• logS: -0.11997
• SlogP: 0.3866
• Reactive groups: 0

Topological Properties

• Globularity: 0.146566
• Sterimol/B1: 2.47832
• Sterimol/B2: 2.79129
• Sterimol/B3: 3.43188
• Sterimol/B4: 4.60552
• Sterimol/L: 9.77857

Surface and Volume Properties

• Accessible surface: 302.844
• Positive charged surface: 175.465
• Negative charged surface: 127.378
• Volume: 123.75
• Hydrophobic surface: 182.482
• Hydrophilic surface: 120.362

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