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ASINEX-ZINC04971319

 MMsINC code: MMs00418953
Type: Neutral
Formula: C22H19FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C22H19FN2OS/c1-2-16-5-3-4-6-18(16)24-22(26)20-13-21-19(11-12-27-21)25(20)14-15-7-9-17(23)10-8-15/h3-13H,2,14H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.471 g/mol  logS: -6.05282  SlogP: 5.97127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768302  Sterimol/B1: 2.30936  Sterimol/B2: 4.75189  Sterimol/B3: 5.19782
  Sterimol/B4: 7.25912  Sterimol/L: 14.8845 
 
 Surface and Volume Properties
  Accessible surface: 613.095  Positive charged surface: 298.972  Negative charged surface: 314.123  Volume: 358.375
  Hydrophobic surface: 560.502  Hydrophilic surface: 52.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.