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


PUBCHEM-ZINC03121983

 MMsINC code: MMs02996656
Type: Neutral
Formula: C14H6F6N2O6S
SMILES:   S(=O)(=O)(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccc(cc1[N+](=O)[O
-])C(F)(F)F
InChI:   InChI=1/C14H6F6N2O6S/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)29(27,28)12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H

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)=147.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.264 g/mol  logS: -7.04299  SlogP: 4.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182456  Sterimol/B1: 4.00619  Sterimol/B2: 4.31707  Sterimol/B3: 4.62142
  Sterimol/B4: 5.47856  Sterimol/L: 14.2548 
 
 Surface and Volume Properties
  Accessible surface: 518.664  Positive charged surface: 102.467  Negative charged surface: 416.197  Volume: 286.5
  Hydrophobic surface: 159.894  Hydrophilic surface: 358.77
 
 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.