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ASINEX-ZINC00875555

 MMsINC code: MMs00203474
Type: Neutral
Formula: C20H16FN3OS
SMILES:   s1cc(nc1/C(=C/Nc1cc(ccc1F)C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H16FN3OS/c1-13-3-8-17(21)18(9-13)23-11-15(10-22)20-24-19(12-26-20)14-4-6-16(25-2)7-5-14/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)=108.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -5.52468  SlogP: 5.2428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00251424  Sterimol/B1: 1.969  Sterimol/B2: 2.37641  Sterimol/B3: 2.51238
  Sterimol/B4: 8.08433  Sterimol/L: 20.916 
 
 Surface and Volume Properties
  Accessible surface: 635.657  Positive charged surface: 330.148  Negative charged surface: 305.509  Volume: 340.25
  Hydrophobic surface: 539.356  Hydrophilic surface: 96.301
 
 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.