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PUBCHEM-ZINC05062909

 MMsINC code: MMs03195669
Type: Neutral
Formula: C18H8F6N2S
SMILES:   s1c2c(nc1/C(=C/c1ccc(cc1)C(F)(F)F)/C#N)cc(cc2)C(F)(F)F
InChI:   InChI=1/C18H8F6N2S/c19-17(20,21)12-3-1-10(2-4-12)7-11(9-25)16-26-14-8-13(18(22,23)24)5-6-15(14)27-16/h1-8H/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.33 g/mol  logS: -6.64915  SlogP: 7.02108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129752  Sterimol/B1: 2.34663  Sterimol/B2: 3.44031  Sterimol/B3: 3.73081
  Sterimol/B4: 5.07273  Sterimol/L: 18.4928 
 
 Surface and Volume Properties
  Accessible surface: 574.94  Positive charged surface: 176.796  Negative charged surface: 398.144  Volume: 303.375
  Hydrophobic surface: 285.783  Hydrophilic surface: 289.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.