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ASINEX-ZINC04971326

 MMsINC code: MMs00418958
Type: Neutral
Formula: C22H19FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C22H19FN2OS/c1-14-9-15(2)11-18(10-14)24-22(26)20-12-21-19(7-8-27-21)25(20)13-16-3-5-17(23)6-4-16/h3-12H,13H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.471 g/mol  logS: -6.32497  SlogP: 6.02574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438007  Sterimol/B1: 2.82861  Sterimol/B2: 3.13634  Sterimol/B3: 4.03548
  Sterimol/B4: 9.18103  Sterimol/L: 16.1191 
 
 Surface and Volume Properties
  Accessible surface: 627.954  Positive charged surface: 314.025  Negative charged surface: 313.928  Volume: 357
  Hydrophobic surface: 586.539  Hydrophilic surface: 41.415
 
 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.