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


ASINEX-ZINC04966444

 MMsINC code: MMs00415199
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1cccc(NC(=O)CN2CCC(CC2)c2sc3c(n2)cccc3)c1C
InChI:   InChI=1/C21H22ClN3OS/c1-14-16(22)5-4-7-17(14)23-20(26)13-25-11-9-15(10-12-25)21-24-18-6-2-3-8-19(18)27-21/h2-8,15H,9-13H2,1H3,(H,23,26)

Download   format file 
Drug Similarity  |  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)=96.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -5.15286  SlogP: 5.07622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388647  Sterimol/B1: 2.67649  Sterimol/B2: 3.18503  Sterimol/B3: 4.39625
  Sterimol/B4: 6.4219  Sterimol/L: 21.1581 
 
 Surface and Volume Properties
  Accessible surface: 662.003  Positive charged surface: 390.489  Negative charged surface: 271.514  Volume: 369.75
  Hydrophobic surface: 611.437  Hydrophilic surface: 50.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00415200
ASINEX-ZINC04966444