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


PUBCHEM-ZINC06500418

 MMsINC code: MMs03769708
Type: Neutral
Formula: C19H14Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1Nc1sc(C)c(n1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C19H14Cl2N2OS/c1-12-18(17(24)10-7-13-5-3-2-4-6-13)23-19(25-12)22-16-11-14(20)8-9-15(16)21/h2-11H,1H3,(H,22,23)/b10-7+

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)=100.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.306 g/mol  logS: -6.99009  SlogP: 6.39802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0116087  Sterimol/B1: 1.9925  Sterimol/B2: 2.88519  Sterimol/B3: 2.9721
  Sterimol/B4: 11.0535  Sterimol/L: 15.6869 
 
 Surface and Volume Properties
  Accessible surface: 578.825  Positive charged surface: 242.263  Negative charged surface: 336.563  Volume: 340
  Hydrophobic surface: 526.978  Hydrophilic surface: 51.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.