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PUBCHEM-ZINC05862352

 MMsINC code: MMs03422421
Type: Neutral
Formula: C6H15O2PS
SMILES:   S(P(OCC)(=O)CC)CC
InChI:   InChI=1/C6H15O2PS/c1-4-8-9(7,5-2)10-6-3/h4-6H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.66895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.224 g/mol  logS: -1.44225  SlogP: 1.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106912  Sterimol/B1: 2.63149  Sterimol/B2: 3.18665  Sterimol/B3: 3.58301
  Sterimol/B4: 5.84676  Sterimol/L: 12.1004 
 
 Surface and Volume Properties
  Accessible surface: 385.305  Positive charged surface: 249.212  Negative charged surface: 136.094  Volume: 178.125
  Hydrophobic surface: 253.823  Hydrophilic surface: 131.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.