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


CHEMDIV-ZINC06798785

 MMsINC code: MMs01027145
Type: Neutral
Formula: C20H19ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCCCC2)cccc3)cc1
InChI:   InChI=1/C20H19ClN2OS/c21-14-8-10-15(11-9-14)25-19-16-6-2-3-7-17(16)22-18(19)20(24)23-12-4-1-5-13-23/h2-3,6-11,22H,1,4-5,12-13H2

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)=56.5687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.904 g/mol  logS: -6.20154  SlogP: 5.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145477  Sterimol/B1: 2.84011  Sterimol/B2: 3.19786  Sterimol/B3: 4.587
  Sterimol/B4: 9.71393  Sterimol/L: 14.7723 
 
 Surface and Volume Properties
  Accessible surface: 603.215  Positive charged surface: 334.702  Negative charged surface: 266.595  Volume: 343.625
  Hydrophobic surface: 558.211  Hydrophilic surface: 45.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.