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PUBCHEM-ZINC03000129

 MMsINC code: MMs02977975
Type: Neutral
Formula: C12H7Cl2IO3S
SMILES:   Ic1ccc(S(Oc2cc(Cl)ccc2Cl)(=O)=O)cc1
InChI:   InChI=1/C12H7Cl2IO3S/c13-8-1-6-11(14)12(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)=74.4097 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: 0.100442  Sterimol/B1: 3.39185  Sterimol/B2: 3.74698  Sterimol/B3: 4.04398
  Sterimol/B4: 5.95888  Sterimol/L: 14.5639 
 
 Surface and Volume Properties
  Accessible surface: 481.929  Positive charged surface: 132.439  Negative charged surface: 349.49  Volume: 265.875
  Hydrophobic surface: 411.307  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.