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


PUBCHEM-ZINC00375540

 MMsINC code: MMs02667008
Type: Neutral
Formula: C15H12Cl2N2OS
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1sc(C)c(CC)c1C#N
InChI:   InChI=1/C15H12Cl2N2OS/c1-3-10-8(2)21-15(11(10)7-18)19-14(20)9-4-5-12(16)13(17)6-9/h4-6H,3H2,1-2H3,(H,19,20)

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)=67.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.246 g/mol  logS: -6.12847  SlogP: 5.04967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209494  Sterimol/B1: 2.06933  Sterimol/B2: 3.63185  Sterimol/B3: 3.98549
  Sterimol/B4: 5.73803  Sterimol/L: 16.678 
 
 Surface and Volume Properties
  Accessible surface: 553.226  Positive charged surface: 234.639  Negative charged surface: 318.587  Volume: 292.25
  Hydrophobic surface: 435.736  Hydrophilic surface: 117.49
 
 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.