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AURORAFEINCHEMIE-ZINC00682184

 MMsINC code: MMs00447672
Type: Neutral
Formula: C13H12INO2S
SMILES:   Ic1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C13H12INO2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.214 g/mol  logS: -4.51216  SlogP: 3.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152453  Sterimol/B1: 3.5303  Sterimol/B2: 3.63378  Sterimol/B3: 4.5882
  Sterimol/B4: 6.91831  Sterimol/L: 13.1599 
 
 Surface and Volume Properties
  Accessible surface: 490.153  Positive charged surface: 217.175  Negative charged surface: 272.978  Volume: 259.625
  Hydrophobic surface: 408.553  Hydrophilic surface: 81.6
 
 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.