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PUBCHEM-ZINC06110663

 MMsINC code: MMs03544144
Type: Neutral
Formula: C22H20F6N2O3S
SMILES:   S(=O)(=O)(\C(=C/Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)\C#N)c1ccc
(cc1)C(C)(C)C
InChI:   InChI=1/C22H20F6N2O3S/c1-19(2,3)14-6-10-17(11-7-14)34(32,33)18(12-29)13-30-16-8-4-15(5-9-16)20(31,21(23,24)25)22(26,27)28/h4-11,13,30-31H,1-3H3/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.467 g/mol  logS: -7.78844  SlogP: 6.69838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579451  Sterimol/B1: 4.01189  Sterimol/B2: 4.04277  Sterimol/B3: 4.38235
  Sterimol/B4: 5.99098  Sterimol/L: 20.2197 
 
 Surface and Volume Properties
  Accessible surface: 704.898  Positive charged surface: 278.271  Negative charged surface: 426.627  Volume: 405.375
  Hydrophobic surface: 335.993  Hydrophilic surface: 368.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.