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CHEMBRIDGE-ZINC01229895

 MMsINC code: MMs00692043
Type: Neutral
Formula: C6H15O2PS2
SMILES:   SP(=S)(OC(C)C)OC(C)C
InChI:   InChI=1/C6H15O2PS2/c1-5(2)7-9(10,11)8-6(3)4/h5-6H,1-4H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.88901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.29 g/mol  logS: -3.27388  SlogP: 2.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860535  Sterimol/B1: 2.89705  Sterimol/B2: 3.05177  Sterimol/B3: 4.35733
  Sterimol/B4: 4.8886  Sterimol/L: 11.8801 
 
 Surface and Volume Properties
  Accessible surface: 414.016  Positive charged surface: 229.055  Negative charged surface: 184.961  Volume: 194.5
  Hydrophobic surface: 227.168  Hydrophilic surface: 186.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.