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


PUBCHEM-ZINC06002996

 MMsINC code: MMs03484705
Type: Neutral
Formula: C10H9FN2OS
SMILES:   S\1CC(=O)N(C)/C/1=N\c1ccc(F)cc1
InChI:   InChI=1/C10H9FN2OS/c1-13-9(14)6-15-10(13)12-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3/b12-10+

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)=41.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -3.45472  SlogP: 2.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157933  Sterimol/B1: 2.6367  Sterimol/B2: 3.25882  Sterimol/B3: 3.98204
  Sterimol/B4: 5.07083  Sterimol/L: 12.0157 
 
 Surface and Volume Properties
  Accessible surface: 386.291  Positive charged surface: 206.369  Negative charged surface: 179.922  Volume: 192.25
  Hydrophobic surface: 272.582  Hydrophilic surface: 113.709
 
 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.