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PUBCHEM-ZINC01996282

 MMsINC code: MMs02839354
Type: Neutral
Formula: C7H9O2PS
SMILES:   SP(OC)(=O)c1ccccc1
InChI:   InChI=1/C7H9O2PS/c1-9-10(8,11)7-5-3-2-4-6-7/h2-6H,1H3,(H,8,11)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.187 g/mol  logS: -2.28106  SlogP: 1.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821432  Sterimol/B1: 2.50568  Sterimol/B2: 3.23923  Sterimol/B3: 4.36892
  Sterimol/B4: 4.40521  Sterimol/L: 11.2503 
 
 Surface and Volume Properties
  Accessible surface: 362.564  Positive charged surface: 192.894  Negative charged surface: 169.67  Volume: 167.375
  Hydrophobic surface: 277.608  Hydrophilic surface: 84.956
 
 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.