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NCID-ZINC01587402

 MMsINC code: MMs02243256
Type: Neutral
Formula: C18H9Cl6O3PS
SMILES:   Clc1cc(OP(=S)(Oc2cc(Cl)cc(Cl)c2)Oc2cc(Cl)cc(Cl)c2)cc(Cl)c1
InChI:   InChI=1/C18H9Cl6O3PS/c19-10-1-11(20)5-16(4-10)25-28(29,26-17-6-12(21)2-13(22)7-17)27-18-8-14(23)3-15(24)9-18/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.025 g/mol  logS: -10.6312  SlogP: 9.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184476  Sterimol/B1: 3.90262  Sterimol/B2: 4.172  Sterimol/B3: 4.5505
  Sterimol/B4: 9.30834  Sterimol/L: 14.5873 
 
 Surface and Volume Properties
  Accessible surface: 702.003  Positive charged surface: 156.913  Negative charged surface: 545.091  Volume: 400.625
  Hydrophobic surface: 663.25  Hydrophilic surface: 38.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.