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


ASINEX-ZINC01366923

 MMsINC code: MMs00249267
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=O)C
InChI:   InChI=1/C19H20N2O3S/c1-3-24-16-6-7-18-14(10-16)9-15(19(23)20-18)11-21(13(2)22)12-17-5-4-8-25-17/h4-10H,3,11-12H2,1-2H3,(H,20,23)

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)=59.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.25088  SlogP: 3.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404717  Sterimol/B1: 3.24626  Sterimol/B2: 3.27713  Sterimol/B3: 3.54792
  Sterimol/B4: 5.79619  Sterimol/L: 19.488 
 
 Surface and Volume Properties
  Accessible surface: 605.156  Positive charged surface: 358.927  Negative charged surface: 246.229  Volume: 334.375
  Hydrophobic surface: 479.159  Hydrophilic surface: 125.997
 
 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.