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


ENAMINE-ZINC05126717

 MMsINC code: MMs01590234
Type: Neutral
Formula: C12H7F3N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(F)c(F)c1F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H7F3N2O4S/c13-9-5-6-10(12(15)11(9)14)16-22(20,21)8-3-1-7(2-4-8)17(18)19/h1-6,16H

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)=63.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.258 g/mol  logS: -4.72189  SlogP: 2.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215732  Sterimol/B1: 3.35148  Sterimol/B2: 4.70199  Sterimol/B3: 4.85369
  Sterimol/B4: 5.11046  Sterimol/L: 12.2693 
 
 Surface and Volume Properties
  Accessible surface: 468.805  Positive charged surface: 158.817  Negative charged surface: 309.988  Volume: 238.625
  Hydrophobic surface: 305.732  Hydrophilic surface: 163.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.