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ENAMINE-ZINC03204711

 MMsINC code: MMs01305468
Type: Neutral
Formula: C6H15O2PS
SMILES:   S(P(OCC)(=O)C)CCC
InChI:   InChI=1/C6H15O2PS/c1-4-6-10-9(3,7)8-5-2/h4-6H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.41751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.224 g/mol  logS: -1.31681  SlogP: 1.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780613  Sterimol/B1: 2.50892  Sterimol/B2: 3.16834  Sterimol/B3: 3.9209
  Sterimol/B4: 4.29838  Sterimol/L: 13.2356 
 
 Surface and Volume Properties
  Accessible surface: 399.535  Positive charged surface: 258.078  Negative charged surface: 141.457  Volume: 178.375
  Hydrophobic surface: 262.263  Hydrophilic surface: 137.272
 
 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.