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


CHEMDIV-ZINC05036356

 MMsINC code: MMs00982145
Type: Neutral
Formula: C22H23ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C22H23ClN2OS/c23-18-8-6-17(7-9-18)15-25-19-11-13-27-21(19)14-20(25)22(26)24-12-10-16-4-2-1-3-5-16/h4,6-9,11,13-14H,1-3,5,10,12,15H2,(H,24,26)

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)=93.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -5.95993  SlogP: 6.2912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684545  Sterimol/B1: 3.55974  Sterimol/B2: 3.60388  Sterimol/B3: 5.71311
  Sterimol/B4: 6.43019  Sterimol/L: 18.0212 
 
 Surface and Volume Properties
  Accessible surface: 645.918  Positive charged surface: 333.669  Negative charged surface: 312.248  Volume: 375.875
  Hydrophobic surface: 582.685  Hydrophilic surface: 63.233
 
 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.