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


ASINEX-ZINC00799325

 MMsINC code: MMs00169372
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C17H14Cl2N2OS/c1-9-2-4-11-13(8-20)17(23-15(11)6-9)21-16(22)12-5-3-10(18)7-14(12)19/h3,5,7,9H,2,4,6H2,1H3,(H,21,22)/t9-/m1/s1

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)=76.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -6.74342  SlogP: 5.30362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130652  Sterimol/B1: 2.80499  Sterimol/B2: 3.09333  Sterimol/B3: 4.04196
  Sterimol/B4: 6.80991  Sterimol/L: 18.6157 
 
 Surface and Volume Properties
  Accessible surface: 582.647  Positive charged surface: 280.664  Negative charged surface: 301.983  Volume: 315.875
  Hydrophobic surface: 470.559  Hydrophilic surface: 112.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.