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PUBCHEM-ZINC02182581

 MMsINC code: MMs02882521
Type: Neutral
Formula: C12H7Cl2IO3S
SMILES:   Ic1ccc(S(Oc2ccc(Cl)cc2Cl)(=O)=O)cc1
InChI:   InChI=1/C12H7Cl2IO3S/c13-8-1-6-12(11(14)7-8)18-19(16,17)10-4-2-9(15)3-5-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.061 g/mol  logS: -5.94231  SlogP: 4.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994254  Sterimol/B1: 3.38484  Sterimol/B2: 3.77897  Sterimol/B3: 4.091
  Sterimol/B4: 6.02838  Sterimol/L: 13.6541 
 
 Surface and Volume Properties
  Accessible surface: 482.354  Positive charged surface: 133.386  Negative charged surface: 348.967  Volume: 266.125
  Hydrophobic surface: 411.732  Hydrophilic surface: 70.622
 
 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: 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.