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ASINEX-ZINC04848948

 MMsINC code: MMs00379339
Type: Neutral
Formula: C21H16F3N3OS
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1nc2c(cc1C#N)cc(cc2)CC
InChI:   InChI=1/C21H16F3N3OS/c1-2-13-7-8-17-14(9-13)10-15(11-25)20(27-17)29-12-19(28)26-18-6-4-3-5-16(18)21(22,23)24/h3-10H,2,12H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=97.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.439 g/mol  logS: -7.69913  SlogP: 5.72995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158491  Sterimol/B1: 2.47703  Sterimol/B2: 3.39464  Sterimol/B3: 3.54418
  Sterimol/B4: 8.69959  Sterimol/L: 20.1831 
 
 Surface and Volume Properties
  Accessible surface: 665.233  Positive charged surface: 317.329  Negative charged surface: 342.725  Volume: 359.625
  Hydrophobic surface: 403.417  Hydrophilic surface: 261.816
 
 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.