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PUBCHEM-ZINC05862014

 MMsINC code: MMs03422271
Type: Neutral
Formula: C9H13O2PS
SMILES:   S(P(OCC)(=O)c1ccccc1)C
InChI:   InChI=1/C9H13O2PS/c1-3-11-12(10,13-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.241 g/mol  logS: -2.61169  SlogP: 1.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11561  Sterimol/B1: 2.30531  Sterimol/B2: 2.82365  Sterimol/B3: 5.15674
  Sterimol/B4: 6.34942  Sterimol/L: 12.4659 
 
 Surface and Volume Properties
  Accessible surface: 419.751  Positive charged surface: 215.118  Negative charged surface: 204.632  Volume: 202.625
  Hydrophobic surface: 324.385  Hydrophilic surface: 95.366
 
 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.