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CHEMDIV-ZINC02487315

 MMsINC code: MMs00880905
Type: Neutral
Formula: C19H17F3N2O3S
SMILES:   S(CC(OCC)=O)c1nc(cc(C(F)(F)F)c1C#N)-c1ccc(OCC)cc1
InChI:   InChI=1/C19H17F3N2O3S/c1-3-26-13-7-5-12(6-8-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)27-4-2/h5-9H,3-4,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.416 g/mol  logS: -6.37503  SlogP: 5.00448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0132257  Sterimol/B1: 2.63713  Sterimol/B2: 2.63985  Sterimol/B3: 2.76249
  Sterimol/B4: 10.8364  Sterimol/L: 17.6379 
 
 Surface and Volume Properties
  Accessible surface: 671.14  Positive charged surface: 342.591  Negative charged surface: 322.866  Volume: 353.125
  Hydrophobic surface: 379.324  Hydrophilic surface: 291.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.