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


ENAMINE-ZINC03106837

 MMsINC code: MMs01290451
Type: Neutral
Formula: C9H4ClF6NO4S
SMILES:   Clc1ccc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H4ClF6NO4S/c10-5-2-1-4(3-6(5)17(18)19)22(20,21)9(15,16)7(11)8(12,13)14/h1-3,7H/t7-/m0/s1

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)=69.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.641 g/mol  logS: -5.21607  SlogP: 4.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977292  Sterimol/B1: 2.54135  Sterimol/B2: 3.48597  Sterimol/B3: 3.75335
  Sterimol/B4: 6.35682  Sterimol/L: 14.0487 
 
 Surface and Volume Properties
  Accessible surface: 453.578  Positive charged surface: 84.3725  Negative charged surface: 369.205  Volume: 225.375
  Hydrophobic surface: 166.681  Hydrophilic surface: 286.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.