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


ASINEX-ZINC01327401

 MMsINC code: MMs00235816
Type: Neutral
Formula: C21H17ClN2OS2
SMILES:   Clc1c2c(sc1C(=O)N1CCC(CC1)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C21H17ClN2OS2/c22-18-14-5-1-3-7-16(14)26-19(18)21(25)24-11-9-13(10-12-24)20-23-15-6-2-4-8-17(15)27-20/h1-8,13H,9-12H2

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)=77.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.965 g/mol  logS: -6.5859  SlogP: 6.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749222  Sterimol/B1: 2.17266  Sterimol/B2: 4.37031  Sterimol/B3: 4.61994
  Sterimol/B4: 7.18647  Sterimol/L: 18.5549 
 
 Surface and Volume Properties
  Accessible surface: 642.618  Positive charged surface: 327.98  Negative charged surface: 308.592  Volume: 361.75
  Hydrophobic surface: 593.46  Hydrophilic surface: 49.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.