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PUBCHEM-ZINC02039122

 MMsINC code: MMs02862537
Type: Neutral
Formula: C3H8O3S
SMILES:   S(OC)(=O)(=O)CC
InChI:   InChI=1/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.65858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.16 g/mol  logS: -0.28348  SlogP: -0.0175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151235  Sterimol/B1: 2.61789  Sterimol/B2: 2.89832  Sterimol/B3: 3.16128
  Sterimol/B4: 4.11891  Sterimol/L: 9.07959 
 
 Surface and Volume Properties
  Accessible surface: 272.343  Positive charged surface: 169.479  Negative charged surface: 102.864  Volume: 103.5
  Hydrophobic surface: 170.871  Hydrophilic surface: 101.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.