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


ASINEX-ZINC04866433

 MMsINC code: MMs00389930
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1C)=N\N=C/c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H21N3O3S/c1-13-6-4-5-7-15(13)11-18-19(24)22-20(27-18)23-21-12-14-8-9-16(25-2)17(10-14)26-3/h4-10,12,18H,11H2,1-3H3,(H,22,23,24)/b21-12-/t18-/m0/s1

Download   format file 
Drug Similarity  |  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)=129.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.85306  SlogP: 3.17639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019753  Sterimol/B1: 2.48349  Sterimol/B2: 3.50898  Sterimol/B3: 4.082
  Sterimol/B4: 6.38983  Sterimol/L: 18.9862 
 
 Surface and Volume Properties
  Accessible surface: 656.297  Positive charged surface: 441.994  Negative charged surface: 214.303  Volume: 358.375
  Hydrophobic surface: 498.1  Hydrophilic surface: 158.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.