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


KEYORGANICS-ZINC04105116

 MMsINC code: MMs02122903
Type: Neutral
Formula: C11H9FN2OS
SMILES:   S\1C=CN(C)/C/1=N/C(=O)c1ccccc1F
InChI:   InChI=1/C11H9FN2OS/c1-14-6-7-16-11(14)13-10(15)8-4-2-3-5-9(8)12/h2-7H,1H3/b13-11-

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)=51.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.27 g/mol  logS: -2.84237  SlogP: 2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00567538  Sterimol/B1: 2.14181  Sterimol/B2: 2.37305  Sterimol/B3: 2.37704
  Sterimol/B4: 6.04442  Sterimol/L: 13.5338 
 
 Surface and Volume Properties
  Accessible surface: 428.239  Positive charged surface: 232.755  Negative charged surface: 195.484  Volume: 207.875
  Hydrophobic surface: 354.451  Hydrophilic surface: 73.788
 
 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.