logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03134660

 MMsINC code: MMs02999639
Type: Neutral
Formula: C14H13F3N2O2S
SMILES:   s1c(C(=O)NCc2ccc(OC)cc2)c(nc1C)C(F)(F)F
InChI:   InChI=1/C14H13F3N2O2S/c1-8-19-12(14(15,16)17)11(22-8)13(20)18-7-9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3,(H,18,20)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=56.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.33 g/mol  logS: -3.5736  SlogP: 3.98682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059124  Sterimol/B1: 2.28236  Sterimol/B2: 3.56778  Sterimol/B3: 3.91383
  Sterimol/B4: 7.17661  Sterimol/L: 16.1878 
 
 Surface and Volume Properties
  Accessible surface: 548.09  Positive charged surface: 289.297  Negative charged surface: 258.793  Volume: 273.25
  Hydrophobic surface: 393.287  Hydrophilic surface: 154.803
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.