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


CHEMBRIDGE-ZINC04361496

 MMsINC code: MMs00768731
Type: Neutral
Formula: C17H11ClN4S
SMILES:   Clc1ccccc1-c1n2N=C(Sc2nn1)\C=C\c1ccccc1
InChI:   InChI=1/C17H11ClN4S/c18-14-9-5-4-8-13(14)16-19-20-17-22(16)21-15(23-17)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+

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)=102.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.822 g/mol  logS: -7.34133  SlogP: 4.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000301074  Sterimol/B1: 2.22616  Sterimol/B2: 2.25731  Sterimol/B3: 3.47913
  Sterimol/B4: 6.43829  Sterimol/L: 17.7981 
 
 Surface and Volume Properties
  Accessible surface: 564.765  Positive charged surface: 235.273  Negative charged surface: 329.491  Volume: 299.875
  Hydrophobic surface: 494.749  Hydrophilic surface: 70.016
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.