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


ASINEX-ZINC01188312

 MMsINC code: MMs00230437
Type: Neutral
Formula: C20H21ClN2O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N1CCOCC1
InChI:   InChI=1/C20H21ClN2O3S/c21-15-7-3-1-5-13(15)18(24)22-19-17(14-6-2-4-8-16(14)27-19)20(25)23-9-11-26-12-10-23/h1,3,5,7H,2,4,6,8-12H2,(H,22,24)

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)=104.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -5.4746  SlogP: 4.00494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788473  Sterimol/B1: 3.52309  Sterimol/B2: 4.8359  Sterimol/B3: 5.91514
  Sterimol/B4: 6.3915  Sterimol/L: 16.0306 
 
 Surface and Volume Properties
  Accessible surface: 622.271  Positive charged surface: 388.21  Negative charged surface: 234.062  Volume: 361.75
  Hydrophobic surface: 563.555  Hydrophilic surface: 58.716
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.