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PUBCHEM-ZINC06157415

 MMsINC code: MMs03568428
Type: Neutral
Formula: C4H7O4S+
SMILES:   [SH+](CC(O)=O)CC(O)=O
InChI:   InChI=1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p+1

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Potential Energy
Epot(MMFF94)=-45.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.162 g/mol  logS: -0.4403  SlogP: -1.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038397  Sterimol/B1: 2.24912  Sterimol/B2: 2.26226  Sterimol/B3: 2.47274
  Sterimol/B4: 3.72043  Sterimol/L: 11.9634 
 
 Surface and Volume Properties
  Accessible surface: 316.723  Positive charged surface: 184.309  Negative charged surface: 132.414  Volume: 121.375
  Hydrophobic surface: 101.33  Hydrophilic surface: 215.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.