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ENAMINE-ZINC05258740

 MMsINC code: MMs01603020
Type: Neutral
Formula: C22H14FN5S
SMILES:   s1c2c(nc1/C(=C\c1cn(nc1-c1ccc(F)cc1)CCC#N)/C#N)cccc2
InChI:   InChI=1/C22H14FN5S/c23-18-8-6-15(7-9-18)21-17(14-28(27-21)11-3-10-24)12-16(13-25)22-26-19-4-1-2-5-20(19)29-22/h1-2,4-9,12,14H,3,11H2/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.453 g/mol  logS: -5.81555  SlogP: 5.54317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237314  Sterimol/B1: 2.92478  Sterimol/B2: 3.12566  Sterimol/B3: 5.22276
  Sterimol/B4: 8.86953  Sterimol/L: 18.4177 
 
 Surface and Volume Properties
  Accessible surface: 673.626  Positive charged surface: 340.771  Negative charged surface: 332.856  Volume: 366
  Hydrophobic surface: 485.929  Hydrophilic surface: 187.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.