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PUBCHEM-ZINC03127506

 MMsINC code: MMs02997873
Type: Neutral
Formula: C19H9F7N2O2S2
SMILES:   s1c(cc(NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C#N)-c1ccc(F
)cc1
InChI:   InChI=1/C19H9F7N2O2S2/c20-13-3-1-10(2-4-13)16-8-15(17(9-27)31-16)28-32(29,30)14-6-11(18(21,22)23)5-12(7-14)19(24,25)26/h1-8,28H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.411 g/mol  logS: -8.00758  SlogP: 6.88728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140393  Sterimol/B1: 3.12932  Sterimol/B2: 5.70647  Sterimol/B3: 5.72374
  Sterimol/B4: 6.03868  Sterimol/L: 15.9497 
 
 Surface and Volume Properties
  Accessible surface: 622.175  Positive charged surface: 161.239  Negative charged surface: 460.936  Volume: 354.75
  Hydrophobic surface: 278.794  Hydrophilic surface: 343.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.