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ASINEX-ZINC04169260

 MMsINC code: MMs00314090
Type: Neutral
Formula: C21H19F3N2OS
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1nc2c(cc1C)c(ccc2C)C
InChI:   InChI=1/C21H19F3N2OS/c1-12-8-9-13(2)19-15(12)10-14(3)20(26-19)28-11-18(27)25-17-7-5-4-6-16(17)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.456 g/mol  logS: -7.15392  SlogP: 6.22116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167792  Sterimol/B1: 2.92524  Sterimol/B2: 3.35223  Sterimol/B3: 5.16142
  Sterimol/B4: 5.7993  Sterimol/L: 18.8832 
 
 Surface and Volume Properties
  Accessible surface: 641.862  Positive charged surface: 315.069  Negative charged surface: 321.482  Volume: 358.375
  Hydrophobic surface: 475.509  Hydrophilic surface: 166.353
 
 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.