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


IBS-ZINC05556928

 MMsINC code: MMs01955674
Type: Neutral
Formula: C22H17N5S
SMILES:   s1cc(c2c1ncnc2N\N=C\c1c2c([nH]c1C)cccc2)-c1ccccc1
InChI:   InChI=1/C22H17N5S/c1-14-17(16-9-5-6-10-19(16)26-14)11-25-27-21-20-18(15-7-3-2-4-8-15)12-28-22(20)24-13-23-21/h2-13,26H,1H3,(H,23,24,27)/b25-11+

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)=104.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.479 g/mol  logS: -7.51563  SlogP: 5.59402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282679  Sterimol/B1: 2.98298  Sterimol/B2: 3.03132  Sterimol/B3: 3.24185
  Sterimol/B4: 9.10373  Sterimol/L: 16.9691 
 
 Surface and Volume Properties
  Accessible surface: 627.907  Positive charged surface: 341.057  Negative charged surface: 275.871  Volume: 361.25
  Hydrophobic surface: 507.953  Hydrophilic surface: 119.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.