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ASINEX-ZINC00851158

 MMsINC code: MMs00192581
Type: Neutral
Formula: C22H15F3N2O2S
SMILES:   S(CC1Oc2c(OC1)cccc2)c1nc(cc(C(F)(F)F)c1C#N)-c1ccccc1
InChI:   InChI=1/C22H15F3N2O2S/c23-22(24,25)17-10-18(14-6-2-1-3-7-14)27-21(16(17)11-26)30-13-15-12-28-19-8-4-5-9-20(19)29-15/h1-10,15H,12-13H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.434 g/mol  logS: -7.306  SlogP: 5.88268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302301  Sterimol/B1: 2.48462  Sterimol/B2: 2.80753  Sterimol/B3: 3.74621
  Sterimol/B4: 10.752  Sterimol/L: 17.785 
 
 Surface and Volume Properties
  Accessible surface: 661.288  Positive charged surface: 300.856  Negative charged surface: 354.897  Volume: 366.875
  Hydrophobic surface: 453.084  Hydrophilic surface: 208.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.