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PUBCHEM-ZINC00644822

 MMsINC code: MMs02719475
Type: Neutral
Formula: C13H9F3INO2S
SMILES:   Ic1ccc(S(=O)(=O)Nc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C13H9F3INO2S/c14-13(15,16)9-2-1-3-11(8-9)18-21(19,20)12-6-4-10(17)5-7-12/h1-8,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.184 g/mol  logS: -5.09479  SlogP: 4.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278968  Sterimol/B1: 2.50751  Sterimol/B2: 3.82286  Sterimol/B3: 5.15342
  Sterimol/B4: 6.74168  Sterimol/L: 12.4832 
 
 Surface and Volume Properties
  Accessible surface: 508.693  Positive charged surface: 154.498  Negative charged surface: 354.194  Volume: 268.625
  Hydrophobic surface: 325.286  Hydrophilic surface: 183.407
 
 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.