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


ENAMINE-ZINC05019589

 MMsINC code: MMs01575980
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(CC(=O)Nc1ccccc1CC)c1oc(nn1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H21N3O4S/c1-4-13-7-5-6-8-15(13)21-18(24)12-28-20-23-22-19(27-20)14-9-10-16(25-2)17(11-14)26-3/h5-11H,4,12H2,1-3H3,(H,21,24)

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)=110.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -7.74793  SlogP: 4.04697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00963582  Sterimol/B1: 2.50351  Sterimol/B2: 2.95768  Sterimol/B3: 3.41533
  Sterimol/B4: 7.40396  Sterimol/L: 22.3671 
 
 Surface and Volume Properties
  Accessible surface: 700.106  Positive charged surface: 452.077  Negative charged surface: 248.029  Volume: 368.25
  Hydrophobic surface: 520.978  Hydrophilic surface: 179.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.