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


APOLLO-ZINC02388323

 MMsINC code: MMs00052192
Type: Ionized
Formula: C6H3F3NO2S-
SMILES:   S(=O)([O-])(=[NH])c1c(F)cc(F)cc1F
InChI:   InChI=1/C6H3F3NO2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H-,10,11,12)/q-1

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)=8.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.155 g/mol  logS: -2.52082  SlogP: 1.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899265  Sterimol/B1: 2.8425  Sterimol/B2: 3.12105  Sterimol/B3: 3.1638
  Sterimol/B4: 4.90367  Sterimol/L: 10.0214 
 
 Surface and Volume Properties
  Accessible surface: 325.68  Positive charged surface: 99.033  Negative charged surface: 226.647  Volume: 139.875
  Hydrophobic surface: 221.403  Hydrophilic surface: 104.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs00052191
APOLLO-ZINC02388323