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


PUBCHEM-ZINC02684902

 MMsINC code: MMs02909787
Type: Neutral
Formula: C12H8F7NO6S2
SMILES:   S(=O)(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O
-]
InChI:   InChI=1/C12H8F7NO6S2/c13-10(14)11(15,16)5-26-9(21)4-28(24,25)8-2-1-6(27-12(17,18)19)3-7(8)20(22)23/h1-3,10H,4-5H2

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)=90.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.315 g/mol  logS: -6.11577  SlogP: 4.6837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639992  Sterimol/B1: 3.45611  Sterimol/B2: 3.51381  Sterimol/B3: 4.48051
  Sterimol/B4: 5.67702  Sterimol/L: 17.9824 
 
 Surface and Volume Properties
  Accessible surface: 573.368  Positive charged surface: 154.059  Negative charged surface: 419.309  Volume: 292.5
  Hydrophobic surface: 166.266  Hydrophilic surface: 407.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.