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PUBCHEM-ZINC05873997

 MMsINC code: MMs03425402
Type: Neutral
Formula: C12H19O2PS
SMILES:   S=P(CCCO)(CCCO)c1ccccc1
InChI:   InChI=1/C12H19O2PS/c13-8-4-10-15(16,11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.322 g/mol  logS: -2.17786  SlogP: 1.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846354  Sterimol/B1: 2.69203  Sterimol/B2: 2.86547  Sterimol/B3: 4.75743
  Sterimol/B4: 9.49584  Sterimol/L: 13.3796 
 
 Surface and Volume Properties
  Accessible surface: 491.358  Positive charged surface: 310.896  Negative charged surface: 180.462  Volume: 252.625
  Hydrophobic surface: 339.32  Hydrophilic surface: 152.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.