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CHEMBRIDGE-ZINC04707048

 MMsINC code: MMs00779356
Type: Neutral
Formula: C22H16FN3S
SMILES:   s1c2c(nc1/C(=C/c1cc(n(c1C)-c1ccc(F)cc1)C)/C#N)cccc2
InChI:   InChI=1/C22H16FN3S/c1-14-11-16(15(2)26(14)19-9-7-18(23)8-10-19)12-17(13-24)22-25-20-5-3-4-6-21(20)27-22/h3-12H,1-2H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.455 g/mol  logS: -5.6189  SlogP: 5.90712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234802  Sterimol/B1: 2.40183  Sterimol/B2: 3.38279  Sterimol/B3: 3.43795
  Sterimol/B4: 6.9702  Sterimol/L: 19.8099 
 
 Surface and Volume Properties
  Accessible surface: 629.737  Positive charged surface: 307.387  Negative charged surface: 322.351  Volume: 354.25
  Hydrophobic surface: 537.884  Hydrophilic surface: 91.853
 
 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.