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


CHEMDIV-ZINC06807014

 MMsINC code: MMs01034475
Type: Neutral
Formula: C21H18N4OS
SMILES:   S(C)c1cc(NC(=O)c2cnn(c2-n2cccc2)-c2ccccc2)ccc1
InChI:   InChI=1/C21H18N4OS/c1-27-18-11-7-8-16(14-18)23-20(26)19-15-22-25(17-9-3-2-4-10-17)21(19)24-12-5-6-13-24/h2-15H,1H3,(H,23,26)

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)=114.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -5.00253  SlogP: 4.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278174  Sterimol/B1: 2.48353  Sterimol/B2: 3.83006  Sterimol/B3: 4.32564
  Sterimol/B4: 5.93967  Sterimol/L: 19.9655 
 
 Surface and Volume Properties
  Accessible surface: 627.894  Positive charged surface: 340.44  Negative charged surface: 287.454  Volume: 353.75
  Hydrophobic surface: 524.923  Hydrophilic surface: 102.971
 
 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.