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ASINEX-ZINC04966452

 MMsINC code: MMs00415207
Type: Neutral
Formula: C21H20F3N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)Nc1ccccc1C(F)(F)F)cccc2
InChI:   InChI=1/C21H20F3N3OS/c22-21(23,24)15-5-1-2-6-16(15)25-19(28)13-27-11-9-14(10-12-27)20-26-17-7-3-4-8-18(17)29-20/h1-8,14H,9-13H2,(H,25,28)

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Potential Energy
Epot(MMFF94)=102.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.471 g/mol  logS: -5.31465  SlogP: 5.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392652  Sterimol/B1: 2.7193  Sterimol/B2: 3.21778  Sterimol/B3: 3.74882
  Sterimol/B4: 6.89694  Sterimol/L: 20.0435 
 
 Surface and Volume Properties
  Accessible surface: 661.202  Positive charged surface: 360.743  Negative charged surface: 300.459  Volume: 363.875
  Hydrophobic surface: 519.512  Hydrophilic surface: 141.69
 
 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


MMs00415208
ASINEX-ZINC04966452