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


AURORAFEINCHEMIE-ZINC02652088

 MMsINC code: MMs00455360
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)Nc1c(cccc1C)C)=O
InChI:   InChI=1/C20H22N2O4S/c1-13-6-3-7-14(2)18(13)21-17(23)12-26-20(25)15-8-4-10-22(15)19(24)16-9-5-11-27-16/h3,5-7,9,11,15H,4,8,10,12H2,1-2H3,(H,21,23)/t15-/m0/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)=132.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.50961  SlogP: 3.15144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247557  Sterimol/B1: 2.9089  Sterimol/B2: 3.04272  Sterimol/B3: 3.45578
  Sterimol/B4: 7.21541  Sterimol/L: 20.0187 
 
 Surface and Volume Properties
  Accessible surface: 657.679  Positive charged surface: 388.098  Negative charged surface: 269.581  Volume: 359.375
  Hydrophobic surface: 571.702  Hydrophilic surface: 85.977
 
 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.