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


ASINEX-ZINC01023021

 MMsINC code: MMs00228000
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(CC(OCC(=O)Nc1ccc(cc1)C(OCC)=O)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C19H21N3O5S/c1-4-26-18(25)14-5-7-15(8-6-14)22-16(23)10-27-17(24)11-28-19-20-12(2)9-13(3)21-19/h5-9H,4,10-11H2,1-3H3,(H,22,23)

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)=71.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -5.6512  SlogP: 2.54414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00973439  Sterimol/B1: 2.53611  Sterimol/B2: 3.84276  Sterimol/B3: 4.37634
  Sterimol/B4: 5.37941  Sterimol/L: 25.1649 
 
 Surface and Volume Properties
  Accessible surface: 744.726  Positive charged surface: 468.135  Negative charged surface: 276.59  Volume: 369.75
  Hydrophobic surface: 531.527  Hydrophilic surface: 213.199
 
 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.