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


CHEMBRIDGE-ZINC00948523

 MMsINC code: MMs00647346
Type: Neutral
Formula: C22H15N3O2S
SMILES:   s1cc(c2c1ncnc2Oc1c2ncccc2ccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H15N3O2S/c1-26-16-9-7-14(8-10-16)17-12-28-22-19(17)21(24-13-25-22)27-18-6-2-4-15-5-3-11-23-20(15)18/h2-13H,1H3

Download   format file 
Drug Similarity  |  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)=113.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.447 g/mol  logS: -7.71194  SlogP: 5.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267677  Sterimol/B1: 2.47517  Sterimol/B2: 4.21575  Sterimol/B3: 5.49134
  Sterimol/B4: 10.942  Sterimol/L: 12.379 
 
 Surface and Volume Properties
  Accessible surface: 611.825  Positive charged surface: 377.515  Negative charged surface: 225.6  Volume: 353.625
  Hydrophobic surface: 532.451  Hydrophilic surface: 79.374
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.