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PUBCHEM-ZINC05610716

 MMsINC code: MMs03323509
Type: Neutral
Formula: C13H12INO2S
SMILES:   Ic1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C13H12INO2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.214 g/mol  logS: -3.98228  SlogP: 3.0361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107871  Sterimol/B1: 3.73237  Sterimol/B2: 3.94302  Sterimol/B3: 4.0984
  Sterimol/B4: 5.41957  Sterimol/L: 15.7404 
 
 Surface and Volume Properties
  Accessible surface: 515.64  Positive charged surface: 206.94  Negative charged surface: 308.699  Volume: 261.75
  Hydrophobic surface: 431.798  Hydrophilic surface: 83.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.