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


AURORAFEINCHEMIE-ZINC04979262

 MMsINC code: MMs00471899
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)NCCc1ccccc1)=O
InChI:   InChI=1/C20H22N2O4S/c23-18(21-11-10-15-6-2-1-3-7-15)14-26-20(25)16-8-4-12-22(16)19(24)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,21,23)/t16-/m0/s1

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)=91.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.19418  SlogP: 2.25477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254053  Sterimol/B1: 2.64374  Sterimol/B2: 4.07624  Sterimol/B3: 5.14137
  Sterimol/B4: 5.24076  Sterimol/L: 22.1705 
 
 Surface and Volume Properties
  Accessible surface: 686.728  Positive charged surface: 409.219  Negative charged surface: 277.509  Volume: 360.875
  Hydrophobic surface: 578.419  Hydrophilic surface: 108.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.