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


PUBCHEM-ZINC03022079

 MMsINC code: MMs02981428
Type: Neutral
Formula: C21H16N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(C)/C/1=N\c1c2c(nccc2)ccc1
InChI:   InChI=1/C21H16N4OS2/c1-24-16-10-3-4-11-17(16)27-20(24)18-19(26)25(2)21(28-18)23-15-9-5-8-14-13(15)7-6-12-22-14/h3-12H,1-2H3/b20-18-,23-21-

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)=134.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.518 g/mol  logS: -6.14173  SlogP: 4.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375671  Sterimol/B1: 3.18054  Sterimol/B2: 3.46427  Sterimol/B3: 3.80426
  Sterimol/B4: 6.92675  Sterimol/L: 19.0918 
 
 Surface and Volume Properties
  Accessible surface: 636.583  Positive charged surface: 394.067  Negative charged surface: 236.934  Volume: 360.875
  Hydrophobic surface: 517.709  Hydrophilic surface: 118.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.