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


ENAMINE-ZINC03310516

 MMsINC code: MMs01363583
Type: Neutral
Formula: C22H17FN2OS2
SMILES:   s1cccc1CN1/C(/S\C(=C\c2cc(F)ccc2)\C1=O)=N\c1ccccc1C
InChI:   InChI=1/C22H17FN2OS2/c1-15-6-2-3-10-19(15)24-22-25(14-18-9-5-11-27-18)21(26)20(28-22)13-16-7-4-8-17(23)12-16/h2-13H,14H2,1H3/b20-13-,24-22+

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)=129.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.521 g/mol  logS: -6.93332  SlogP: 6.26622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763829  Sterimol/B1: 2.48273  Sterimol/B2: 2.97415  Sterimol/B3: 4.3368
  Sterimol/B4: 9.70243  Sterimol/L: 16.6096 
 
 Surface and Volume Properties
  Accessible surface: 609.54  Positive charged surface: 291.826  Negative charged surface: 317.714  Volume: 366
  Hydrophobic surface: 546.539  Hydrophilic surface: 63.001
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.