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


IFLAB-ZINC04166330

 MMsINC code: MMs02024155
Type: Neutral
Formula: C19H15ClN6OS
SMILES:   Clc1ccc(NC(=O)CSc2ncnc3n(nnc23)Cc2ccccc2)cc1
InChI:   InChI=1/C19H15ClN6OS/c20-14-6-8-15(9-7-14)23-16(27)11-28-19-17-18(21-12-22-19)26(25-24-17)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,23,27)

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)=97.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.889 g/mol  logS: -6.54931  SlogP: 3.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040104  Sterimol/B1: 2.38124  Sterimol/B2: 3.45624  Sterimol/B3: 5.62174
  Sterimol/B4: 5.88832  Sterimol/L: 21.558 
 
 Surface and Volume Properties
  Accessible surface: 671.282  Positive charged surface: 352.491  Negative charged surface: 318.791  Volume: 360.25
  Hydrophobic surface: 481.739  Hydrophilic surface: 189.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.