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


ASINEX-ZINC00659410

MMsINC code: MMs00146431

Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H19ClN2O2S/c1-13-9-11-14(12-10-13)24-21(27)19-16-6-4-8-18(16)28-22(19)25-20(26)15-5-2-3-7-17(15)23/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,24,27)(H,25,26)

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)=132.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -7.07167  SlogP: 5.70316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506326  Sterimol/B1: 3.20382  Sterimol/B2: 3.63207  Sterimol/B3: 4.13845
  Sterimol/B4: 11.0147  Sterimol/L: 16.2246 
 
 Surface and Volume Properties
  Accessible surface: 669.363  Positive charged surface: 369.349  Negative charged surface: 300.014  Volume: 374.875
  Hydrophobic surface: 610.602  Hydrophilic surface: 58.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.