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


KEYORGANICS-ZINC00125349

 MMsINC code: MMs02092533
Type: Neutral
Formula: C14H10F3NO4S
SMILES:   S(=O)(=O)(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C14H10F3NO4S/c1-9-2-5-11(6-3-9)23(21,22)13-7-4-10(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3

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)=128.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.297 g/mol  logS: -5.67013  SlogP: 4.06632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16393  Sterimol/B1: 2.53981  Sterimol/B2: 4.20406  Sterimol/B3: 4.90552
  Sterimol/B4: 6.18406  Sterimol/L: 14.3331 
 
 Surface and Volume Properties
  Accessible surface: 495.206  Positive charged surface: 170.712  Negative charged surface: 324.495  Volume: 260
  Hydrophobic surface: 291.357  Hydrophilic surface: 203.849
 
 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.