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


ASINEX-ZINC00788223

 MMsINC code: MMs00164333
Type: Neutral
Formula: C14H11ClN2OS
SMILES:   Clc1ccccc1C(=O)Nc1sc(C)c(C)c1C#N
InChI:   InChI=1/C14H11ClN2OS/c1-8-9(2)19-14(11(8)7-16)17-13(18)10-5-3-4-6-12(10)15/h3-6H,1-2H3,(H,17,18)

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)=74.7852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.774 g/mol  logS: -4.87896  SlogP: 4.14232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719763  Sterimol/B1: 2.51242  Sterimol/B2: 2.51753  Sterimol/B3: 4.26148
  Sterimol/B4: 6.26699  Sterimol/L: 14.8134 
 
 Surface and Volume Properties
  Accessible surface: 499.459  Positive charged surface: 232.012  Negative charged surface: 267.447  Volume: 260.75
  Hydrophobic surface: 408.657  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.