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PUBCHEM-ZINC05998449

 MMsINC code: MMs03482482
Type: Neutral
Formula: C13H12ClO2PS
SMILES:   Clc1cc(OP(=S)(OC)c2ccccc2)ccc1
InChI:   InChI=1/C13H12ClO2PS/c1-15-17(18,13-8-3-2-4-9-13)16-12-7-5-6-11(14)10-12/h2-10H,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.73 g/mol  logS: -5.12489  SlogP: 4.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149095  Sterimol/B1: 2.28244  Sterimol/B2: 3.09153  Sterimol/B3: 4.162
  Sterimol/B4: 7.66046  Sterimol/L: 12.081 
 
 Surface and Volume Properties
  Accessible surface: 478.957  Positive charged surface: 233.015  Negative charged surface: 245.941  Volume: 260.125
  Hydrophobic surface: 416.655  Hydrophilic surface: 62.302
 
 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.