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PUBCHEM-ZINC05650935

 MMsINC code: MMs03337226
Type: Neutral
Formula: C3H8O3S
SMILES:   S(OCC)(OC)=O
InChI:   InChI=1/C3H8O3S/c1-3-6-7(4)5-2/h3H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.16 g/mol  logS: -0.68752  SlogP: 0.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566066  Sterimol/B1: 2.45058  Sterimol/B2: 2.56432  Sterimol/B3: 2.97845
  Sterimol/B4: 3.51674  Sterimol/L: 10.6662 
 
 Surface and Volume Properties
  Accessible surface: 291.522  Positive charged surface: 216.326  Negative charged surface: 75.1956  Volume: 104.5
  Hydrophobic surface: 196.639  Hydrophilic surface: 94.883
 
 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.