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


CHEMBRIDGE-ZINC04754761

 MMsINC code: MMs00784404
Type: Neutral
Formula: C22H18N4OS
SMILES:   Sc1nnc(n1\N=C/c1ccc(cc1)-c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H18N4OS/c1-27-20-13-11-19(12-14-20)21-24-25-22(28)26(21)23-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-15H,1H3,(H,25,28)/b23-15-

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)=220.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.479 g/mol  logS: -8.66667  SlogP: 4.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1884  Sterimol/B1: 2.4917  Sterimol/B2: 4.51071  Sterimol/B3: 4.59041
  Sterimol/B4: 11.0027  Sterimol/L: 15.5801 
 
 Surface and Volume Properties
  Accessible surface: 628.593  Positive charged surface: 339.157  Negative charged surface: 279.979  Volume: 362.875
  Hydrophobic surface: 503.197  Hydrophilic surface: 125.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.