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ASINEX-ZINC04971315

 MMsINC code: MMs00418950
Type: Neutral
Formula: C21H17FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H17FN2OS/c1-14-2-8-17(9-3-14)23-21(25)19-12-20-18(10-11-26-20)24(19)13-15-4-6-16(22)7-5-15/h2-12H,13H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.444 g/mol  logS: -5.85105  SlogP: 5.71732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421926  Sterimol/B1: 3.46825  Sterimol/B2: 3.51084  Sterimol/B3: 5.05837
  Sterimol/B4: 7.03168  Sterimol/L: 16.3795 
 
 Surface and Volume Properties
  Accessible surface: 607.598  Positive charged surface: 292.605  Negative charged surface: 314.992  Volume: 339.125
  Hydrophobic surface: 565.978  Hydrophilic surface: 41.62
 
 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.