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PUBCHEM-ZINC05191087

 MMsINC code: MMs03222256
Type: Neutral
Formula: C2H6O2S
SMILES:   [SH]1(O)(=O)CC1
InChI:   InChI=1/C2H6O2S/c3-5(4)1-2-5/h5H,1-2H2,(H,3,4)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.134 g/mol  logS: -0.22698  SlogP: -1.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301759  Sterimol/B1: 2.41963  Sterimol/B2: 2.73332  Sterimol/B3: 3.37145
  Sterimol/B4: 3.62715  Sterimol/L: 7.17468 
 
 Surface and Volume Properties
  Accessible surface: 233.508  Positive charged surface: 120.01  Negative charged surface: 113.498  Volume: 77.375
  Hydrophobic surface: 104.718  Hydrophilic surface: 128.79
 
 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.