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ASINEX-ZINC01342556

 MMsINC code: MMs00240424
Type: Neutral
Formula: C20H19FN2OS
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C20H19FN2OS/c1-20(2,3)19-22-16-7-5-4-6-15(16)18(23-19)25-12-17(24)13-8-10-14(21)11-9-13/h4-11H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.449 g/mol  logS: -6.45891  SlogP: 5.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338789  Sterimol/B1: 2.37483  Sterimol/B2: 2.55957  Sterimol/B3: 4.8744
  Sterimol/B4: 9.12539  Sterimol/L: 16.7355 
 
 Surface and Volume Properties
  Accessible surface: 605.78  Positive charged surface: 324.274  Negative charged surface: 275.971  Volume: 338.125
  Hydrophobic surface: 477.463  Hydrophilic surface: 128.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.