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


ENAMINE-ZINC03503841

 MMsINC code: MMs01478353
Type: Neutral
Formula: C16H13FN2OS2
SMILES:   s1c2c(nc1SCC(=O)NCc1ccc(F)cc1)cccc2
InChI:   InChI=1/C16H13FN2OS2/c17-12-7-5-11(6-8-12)9-18-15(20)10-21-16-19-13-3-1-2-4-14(13)22-16/h1-8H,9-10H2,(H,18,20)

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)=47.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.423 g/mol  logS: -5.92858  SlogP: 4.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301152  Sterimol/B1: 3.61817  Sterimol/B2: 3.62007  Sterimol/B3: 4.01417
  Sterimol/B4: 4.78179  Sterimol/L: 19.0678 
 
 Surface and Volume Properties
  Accessible surface: 572.897  Positive charged surface: 285.397  Negative charged surface: 287.5  Volume: 293.625
  Hydrophobic surface: 447.167  Hydrophilic surface: 125.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.