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


PUBCHEM-ZINC05587363

 MMsINC code: MMs03314908
Type: Neutral
Formula: C14H10F6N2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI:   InChI=1/C14H10F6N2OS/c1-6-11(7(2)23)24-12(21-6)22-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h3-5H,1-2H3,(H,21,22)

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)=77.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.301 g/mol  logS: -5.36825  SlogP: 6.05832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427755  Sterimol/B1: 2.40214  Sterimol/B2: 2.85213  Sterimol/B3: 4.04685
  Sterimol/B4: 6.3753  Sterimol/L: 15.6553 
 
 Surface and Volume Properties
  Accessible surface: 528.467  Positive charged surface: 187.461  Negative charged surface: 341.006  Volume: 272.5
  Hydrophobic surface: 261.604  Hydrophilic surface: 266.863
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.