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


CHEMBLOCK-ZINC00059339

 MMsINC code: MMs00491538
Type: Neutral
Formula: C14H10Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc(C)c(C)c1C#N
InChI:   InChI=1/C14H10Cl2N2OS/c1-7-8(2)20-14(11(7)6-17)18-13(19)10-4-3-9(15)5-12(10)16/h3-5H,1-2H3,(H,18,19)

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)=72.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.219 g/mol  logS: -5.61325  SlogP: 4.79572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705505  Sterimol/B1: 2.51239  Sterimol/B2: 2.51741  Sterimol/B3: 4.25091
  Sterimol/B4: 6.29433  Sterimol/L: 16.0132 
 
 Surface and Volume Properties
  Accessible surface: 525.765  Positive charged surface: 210.043  Negative charged surface: 315.721  Volume: 274.375
  Hydrophobic surface: 434.963  Hydrophilic surface: 90.802
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.