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ASINEX-ZINC04849298

 MMsINC code: MMs00379689
Type: Neutral
Formula: C21H19F3N2OS
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1nc2c(cc1CC)cccc2C
InChI:   InChI=1/C21H19F3N2OS/c1-3-14-11-15-8-6-7-13(2)19(15)26-20(14)28-12-18(27)25-17-10-5-4-9-16(17)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.456 g/mol  logS: -7.19522  SlogP: 6.16669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222884  Sterimol/B1: 2.40669  Sterimol/B2: 2.55103  Sterimol/B3: 3.84078
  Sterimol/B4: 9.63201  Sterimol/L: 17.7952 
 
 Surface and Volume Properties
  Accessible surface: 642.036  Positive charged surface: 321.989  Negative charged surface: 314.658  Volume: 358.875
  Hydrophobic surface: 461.866  Hydrophilic surface: 180.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.