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


CHEMBLOCK-ZINC01076217

 MMsINC code: MMs00514367
Type: Neutral
Formula: C20H15FN4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(F)cc1
InChI:   InChI=1/C20H15FN4OS2/c21-14-8-10-16(11-9-14)25-19(17-7-4-12-27-17)23-24-20(25)28-13-18(26)22-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,26)

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)=111.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -7.92401  SlogP: 4.8657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287636  Sterimol/B1: 3.09078  Sterimol/B2: 3.82927  Sterimol/B3: 5.62975
  Sterimol/B4: 5.80595  Sterimol/L: 19.947 
 
 Surface and Volume Properties
  Accessible surface: 655.634  Positive charged surface: 331.14  Negative charged surface: 324.493  Volume: 360.25
  Hydrophobic surface: 545.14  Hydrophilic surface: 110.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.