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PUBCHEM-ZINC05925116

 MMsINC code: MMs03445947
Type: Neutral
Formula: C6H15O3PS
SMILES:   S=P(OC(CC)C)(OC)OC
InChI:   InChI=1/C6H15O3PS/c1-5-6(2)9-10(11,7-3)8-4/h6H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.90679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.223 g/mol  logS: -1.97541  SlogP: 2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122721  Sterimol/B1: 2.46866  Sterimol/B2: 2.527  Sterimol/B3: 4.54699
  Sterimol/B4: 5.8976  Sterimol/L: 10.4438 
 
 Surface and Volume Properties
  Accessible surface: 388.538  Positive charged surface: 281.307  Negative charged surface: 107.231  Volume: 183.75
  Hydrophobic surface: 283.414  Hydrophilic surface: 105.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.