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PUBCHEM-ZINC02571352

 MMsINC code: MMs02902865
Type: Neutral
Formula: C4H8O3S
SMILES:   SCC(OCCO)=O
InChI:   InChI=1/C4H8O3S/c5-1-2-7-4(6)3-8/h5,8H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.171 g/mol  logS: -0.78463  SlogP: -0.5483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056747  Sterimol/B1: 2.48557  Sterimol/B2: 2.81141  Sterimol/B3: 2.88482
  Sterimol/B4: 3.31716  Sterimol/L: 11.0013 
 
 Surface and Volume Properties
  Accessible surface: 321.422  Positive charged surface: 217.766  Negative charged surface: 103.656  Volume: 118
  Hydrophobic surface: 171.586  Hydrophilic surface: 149.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.