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


APOLLO-ZINC04277629

 MMsINC code: MMs00057801
Type: Tautomer
Formula: C7H4F3NO2S
SMILES:   s1ccnc1C(=O)\C=C(/O)\C(F)(F)F
InChI:   InChI=1/C7H4F3NO2S/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-3,13H/b5-3-

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)=59.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.174 g/mol  logS: -1.65413  SlogP: 2.7499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0166682  Sterimol/B1: 2.63739  Sterimol/B2: 2.63873  Sterimol/B3: 2.6771
  Sterimol/B4: 4.69239  Sterimol/L: 12.1126 
 
 Surface and Volume Properties
  Accessible surface: 368.453  Positive charged surface: 130.361  Negative charged surface: 238.091  Volume: 158.625
  Hydrophobic surface: 170.661  Hydrophilic surface: 197.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00057799
APOLLO-ZINC04277629