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PUBCHEM-ZINC04096822

 MMsINC code: MMs03090131
Type: Neutral
Formula: C3H4O5S
SMILES:   [SH](=O)(=O)CC(=O)C(O)=O
InChI:   InChI=1/C3H4O5S/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.30794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.126 g/mol  logS: -0.64023  SlogP: -1.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659554  Sterimol/B1: 2.42206  Sterimol/B2: 2.5359  Sterimol/B3: 2.68742
  Sterimol/B4: 3.92296  Sterimol/L: 10.2392 
 
 Surface and Volume Properties
  Accessible surface: 284.399  Positive charged surface: 134.426  Negative charged surface: 149.972  Volume: 104.625
  Hydrophobic surface: 65.5775  Hydrophilic surface: 218.8215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.