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


IBS-ZINC06759229

 MMsINC code: MMs01969413
Type: Neutral
Formula: C19H13N5OS
SMILES:   SC=1n2nc(nc2-c2c(N=1)cccc2)COc1c2ncccc2ccc1
InChI:   InChI=1/C19H13N5OS/c26-19-21-14-8-2-1-7-13(14)18-22-16(23-24(18)19)11-25-15-9-3-5-12-6-4-10-20-17(12)15/h1-10H,11H2,(H,21,26)

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)=124.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.413 g/mol  logS: -6.50655  SlogP: 4.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984334  Sterimol/B1: 2.37974  Sterimol/B2: 3.13966  Sterimol/B3: 5.89813
  Sterimol/B4: 7.32554  Sterimol/L: 17.5729 
 
 Surface and Volume Properties
  Accessible surface: 610.446  Positive charged surface: 340.498  Negative charged surface: 264.983  Volume: 320.875
  Hydrophobic surface: 468.805  Hydrophilic surface: 141.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.