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


ENAMINE-ZINC06845646

MMsINC code: MMs01703834

Type: Neutral
Formula: C20H19ClN2O4S
SMILES:   Clc1cc(C(OCC(=O)N(C(C)c2sc3c(n2)cccc3)C)=O)c(OC)cc1
InChI:   InChI=1/C20H19ClN2O4S/c1-12(19-22-15-6-4-5-7-17(15)28-19)23(2)18(24)11-27-20(25)14-10-13(21)8-9-16(14)26-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1

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)=109.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -5.2299  SlogP: 4.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951758  Sterimol/B1: 2.17998  Sterimol/B2: 2.77352  Sterimol/B3: 7.16549
  Sterimol/B4: 7.40564  Sterimol/L: 18.6413 
 
 Surface and Volume Properties
  Accessible surface: 677.221  Positive charged surface: 390.824  Negative charged surface: 286.397  Volume: 371.5
  Hydrophobic surface: 569.833  Hydrophilic surface: 107.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.