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ASINEX-ZINC00875576

 MMsINC code: MMs00203489
Type: Neutral
Formula: C20H16FN3OS
SMILES:   s1cc(nc1/C(=C/Nc1cc(F)ccc1C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H16FN3OS/c1-13-3-6-16(21)9-18(13)23-11-15(10-22)20-24-19(12-26-20)14-4-7-17(25-2)8-5-14/h3-9,11-12,23H,1-2H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -5.21123  SlogP: 5.2428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255338  Sterimol/B1: 2.37951  Sterimol/B2: 2.51213  Sterimol/B3: 2.86394
  Sterimol/B4: 7.122  Sterimol/L: 20.7609 
 
 Surface and Volume Properties
  Accessible surface: 626.163  Positive charged surface: 320.467  Negative charged surface: 305.696  Volume: 339.375
  Hydrophobic surface: 537.257  Hydrophilic surface: 88.906
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.