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


ASINEX-ZINC00035646

 MMsINC code: MMs00061389
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C17H15ClN2OS/c1-10-6-7-11-13(9-19)17(22-15(11)8-10)20-16(21)12-4-2-3-5-14(12)18/h2-5,10H,6-8H2,1H3,(H,20,21)/t10-/m0/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)=78.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -6.00913  SlogP: 4.65022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132633  Sterimol/B1: 2.80467  Sterimol/B2: 3.09422  Sterimol/B3: 4.02795
  Sterimol/B4: 6.81715  Sterimol/L: 17.4075 
 
 Surface and Volume Properties
  Accessible surface: 552.311  Positive charged surface: 301.798  Negative charged surface: 250.513  Volume: 299.5
  Hydrophobic surface: 442.684  Hydrophilic surface: 109.627
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.