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


PUBCHEM-ZINC00374892

 MMsINC code: MMs02666858
Type: Neutral
Formula: C14H12F3N3S
SMILES:   s1c(ccc1CC)C1=Nc2n(nc(c2)C)C(=C1)C(F)(F)F
InChI:   InChI=1/C14H12F3N3S/c1-3-9-4-5-11(21-9)10-7-12(14(15,16)17)20-13(18-10)6-8(2)19-20/h4-7H,3H2,1-2H3

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)=48.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.331 g/mol  logS: -4.68815  SlogP: 4.77289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241957  Sterimol/B1: 2.02495  Sterimol/B2: 3.52464  Sterimol/B3: 4.27414
  Sterimol/B4: 5.28983  Sterimol/L: 16.498 
 
 Surface and Volume Properties
  Accessible surface: 518.512  Positive charged surface: 239.899  Negative charged surface: 278.613  Volume: 262.5
  Hydrophobic surface: 369.492  Hydrophilic surface: 149.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.