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PUBCHEM-ZINC05837046

 MMsINC code: MMs03408566
Type: Neutral
Formula: C9H19O2PS
SMILES:   S(P(OC1CCCC1)(=O)C)CCC
InChI:   InChI=1/C9H19O2PS/c1-3-8-13-12(2,10)11-9-6-4-5-7-9/h9H,3-8H2,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.13811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.289 g/mol  logS: -1.94552  SlogP: 2.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059583  Sterimol/B1: 2.31939  Sterimol/B2: 2.91502  Sterimol/B3: 4.49708
  Sterimol/B4: 4.66506  Sterimol/L: 14.3352 
 
 Surface and Volume Properties
  Accessible surface: 451.682  Positive charged surface: 305.009  Negative charged surface: 146.673  Volume: 217.875
  Hydrophobic surface: 345.256  Hydrophilic surface: 106.426
 
 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.