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


MAYBRIDGE-ZINC01045581

 MMsINC code: MMs02156062
Type: Neutral
Formula: C20H13ClN2OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(cc1)/C(=C/c1sccc1)/C#N
InChI:   InChI=1/C20H13ClN2OS/c21-17-7-3-15(4-8-17)20(24)23-18-9-5-14(6-10-18)16(13-22)12-19-2-1-11-25-19/h1-12H,(H,23,24)/b16-12+

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)=114.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.856 g/mol  logS: -6.53007  SlogP: 5.71798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170917  Sterimol/B1: 2.2551  Sterimol/B2: 3.22876  Sterimol/B3: 3.88734
  Sterimol/B4: 5.11907  Sterimol/L: 21.3284 
 
 Surface and Volume Properties
  Accessible surface: 613.461  Positive charged surface: 261.045  Negative charged surface: 352.416  Volume: 330.75
  Hydrophobic surface: 522.908  Hydrophilic surface: 90.553
 
 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.