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PUBCHEM-ZINC00313684

 MMsINC code: MMs02652688
Type: Neutral
Formula: C12H9IO2S
SMILES:   Ic1ccc(S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C12H9IO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.172 g/mol  logS: -4.34095  SlogP: 3.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158667  Sterimol/B1: 3.35341  Sterimol/B2: 3.61849  Sterimol/B3: 3.61942
  Sterimol/B4: 5.27159  Sterimol/L: 13.6973 
 
 Surface and Volume Properties
  Accessible surface: 453.452  Positive charged surface: 155.824  Negative charged surface: 297.628  Volume: 233
  Hydrophobic surface: 396.862  Hydrophilic surface: 56.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.