PUBCHEM-ZINC05112773

MMsINC code: MMs03201193

• Type: Ionized
• Formula: C₂H₂NO₃S-
• SMILES: S(N=O)CC(=O)[O-]
• InChI: InChI=1/C2H3NO3S/c4-2(5)1-7-3-6/h1H2,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=10.9303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.108 g/mol
• logS: -1.37805
• SlogP: -0.8491
• Reactive groups: 0

Topological Properties

• Globularity: 0.192165
• Sterimol/B1: 2.3945
• Sterimol/B2: 2.53832
• Sterimol/B3: 3.3416
• Sterimol/B4: 3.99187
• Sterimol/L: 8.67301

Surface and Volume Properties

• Accessible surface: 248.832
• Positive charged surface: 55.659
• Negative charged surface: 193.173
• Volume: 84.625
• Hydrophobic surface: 158.437
• Hydrophilic surface: 90.395

Pharmacophoric Properties

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