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


PUBCHEM-ZINC00253553

 MMsINC code: MMs02645922
Type: Neutral
Formula: C12H10F3N3OS
SMILES:   s1c(cnc1NC(=O)Nc1ccccc1C(F)(F)F)C
InChI:   InChI=1/C12H10F3N3OS/c1-7-6-16-11(20-7)18-10(19)17-9-5-3-2-4-8(9)12(13,14)15/h2-6H,1H3,(H2,16,17,18,19)

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)=48.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.292 g/mol  logS: -4.09336  SlogP: 4.42582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169823  Sterimol/B1: 2.73575  Sterimol/B2: 2.74264  Sterimol/B3: 4.18971
  Sterimol/B4: 4.74086  Sterimol/L: 15.3614 
 
 Surface and Volume Properties
  Accessible surface: 490.442  Positive charged surface: 234.814  Negative charged surface: 255.628  Volume: 240.25
  Hydrophobic surface: 323.224  Hydrophilic surface: 167.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.