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


PUBCHEM-ZINC06883723

 MMsINC code: MMs03887928
Type: Neutral
Formula: C19H14ClN5OS
SMILES:   Clc1ccc(cc1)C(=O)n1nc(nc1NCc1sccc1)-c1cccnc1
InChI:   InChI=1/C19H14ClN5OS/c20-15-7-5-13(6-8-15)18(26)25-19(22-12-16-4-2-10-27-16)23-17(24-25)14-3-1-9-21-11-14/h1-11H,12H2,(H,22,23,24)

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)=103.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.874 g/mol  logS: -6.16718  SlogP: 4.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228684  Sterimol/B1: 3.29235  Sterimol/B2: 3.61199  Sterimol/B3: 3.91511
  Sterimol/B4: 10.9307  Sterimol/L: 16.1559 
 
 Surface and Volume Properties
  Accessible surface: 645.687  Positive charged surface: 324.895  Negative charged surface: 320.792  Volume: 346.625
  Hydrophobic surface: 556.172  Hydrophilic surface: 89.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.