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


PUBCHEM-ZINC06581293

 MMsINC code: MMs03807524
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H19N3O5S/c24-11-12-28-13-23-19(29-15-9-5-2-6-10-15)16(18(26)22-20(23)27)17(25)21-14-7-3-1-4-8-14/h1-10,24H,11-13H2,(H,21,25)(H,22,26,27)

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)=83.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -5.12918  SlogP: 2.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237583  Sterimol/B1: 3.51156  Sterimol/B2: 6.25928  Sterimol/B3: 6.28734
  Sterimol/B4: 6.63286  Sterimol/L: 14.9773 
 
 Surface and Volume Properties
  Accessible surface: 643.995  Positive charged surface: 386.91  Negative charged surface: 257.085  Volume: 362.625
  Hydrophobic surface: 439.997  Hydrophilic surface: 203.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.