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PUBCHEM-ZINC02999426

 MMsINC code: MMs02977847
Type: Neutral
Formula: C12H7Cl2IO3S
SMILES:   Ic1ccc(S(Oc2c(Cl)cccc2Cl)(=O)=O)cc1
InChI:   InChI=1/C12H7Cl2IO3S/c13-10-2-1-3-11(14)12(10)18-19(16,17)9-6-4-8(15)5-7-9/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2393 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: 0.101191  Sterimol/B1: 3.29709  Sterimol/B2: 3.51561  Sterimol/B3: 3.58633
  Sterimol/B4: 6.63788  Sterimol/L: 13.4509 
 
 Surface and Volume Properties
  Accessible surface: 476.582  Positive charged surface: 134.796  Negative charged surface: 341.786  Volume: 265.25
  Hydrophobic surface: 414.351  Hydrophilic surface: 62.231
 
 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.