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NCID-ZINC01595491

 MMsINC code: MMs02249767
Type: Neutral
Formula: C7H15O4PS2
SMILES:   S(P(=S)(OCC)OCC)C(OCC)=O
InChI:   InChI=1/C7H15O4PS2/c1-4-9-7(8)14-12(13,10-5-2)11-6-3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.77535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.299 g/mol  logS: -3.41422  SlogP: 3.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536082  Sterimol/B1: 2.54603  Sterimol/B2: 2.65781  Sterimol/B3: 4.83937
  Sterimol/B4: 7.3614  Sterimol/L: 14.5503 
 
 Surface and Volume Properties
  Accessible surface: 477.877  Positive charged surface: 290.71  Negative charged surface: 187.167  Volume: 223.875
  Hydrophobic surface: 280.633  Hydrophilic surface: 197.244
 
 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.