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


ENAMINE-ZINC06476090

 MMsINC code: MMs01663782
Type: Neutral
Formula: C21H16N4O2S
SMILES:   s1cccc1-c1nn(cc1\C=N\NC(=O)c1ccccc1O)-c1ccccc1
InChI:   InChI=1/C21H16N4O2S/c26-18-10-5-4-9-17(18)21(27)23-22-13-15-14-25(16-7-2-1-3-8-16)24-20(15)19-11-6-12-28-19/h1-14,26H,(H,23,27)/b22-13+

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)=143.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.451 g/mol  logS: -5.34784  SlogP: 4.0703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00419638  Sterimol/B1: 2.64025  Sterimol/B2: 3.04845  Sterimol/B3: 3.91838
  Sterimol/B4: 7.83396  Sterimol/L: 19.927 
 
 Surface and Volume Properties
  Accessible surface: 641.029  Positive charged surface: 343.104  Negative charged surface: 297.925  Volume: 358.5
  Hydrophobic surface: 518.726  Hydrophilic surface: 122.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.