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


PUBCHEM-ZINC00603047

 MMsINC code: MMs02711534
Type: Neutral
Formula: C16H13F3N4S
SMILES:   s1c(-c2nc(ncc2)Nc2ccc(cc2)C(F)(F)F)c(nc1C)C
InChI:   InChI=1/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)

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)=63.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.368 g/mol  logS: -5.10564  SlogP: 5.29084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170305  Sterimol/B1: 2.19895  Sterimol/B2: 2.48076  Sterimol/B3: 2.92349
  Sterimol/B4: 6.89146  Sterimol/L: 18.1709 
 
 Surface and Volume Properties
  Accessible surface: 559.884  Positive charged surface: 284.73  Negative charged surface: 275.155  Volume: 292.25
  Hydrophobic surface: 405.883  Hydrophilic surface: 154.001
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.