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


ENAMINE-ZINC06561639

 MMsINC code: MMs01674969
Type: Neutral
Formula: C20H20N2O4S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)c1c(C)c([nH]c1C)C(OCC)=O
InChI:   InChI=1/C20H20N2O4S/c1-4-25-20(24)17-12(2)16(13(3)21-17)19(23)26-10-15-11-27-18(22-15)14-8-6-5-7-9-14/h5-9,11,21H,4,10H2,1-3H3

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)=74.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -5.02166  SlogP: 4.55514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485573  Sterimol/B1: 2.80287  Sterimol/B2: 2.96901  Sterimol/B3: 5.53218
  Sterimol/B4: 6.21934  Sterimol/L: 22.5851 
 
 Surface and Volume Properties
  Accessible surface: 686.013  Positive charged surface: 398.732  Negative charged surface: 287.281  Volume: 362.25
  Hydrophobic surface: 551.029  Hydrophilic surface: 134.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.