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


ENAMINE-ZINC03273557

 MMsINC code: MMs01344045
Type: Neutral
Formula: C22H16N4OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H16N4OS/c27-22(23-13-21-25-17-8-3-4-9-18(17)26-21)15-12-19(20-10-5-11-28-20)24-16-7-2-1-6-14(15)16/h1-12H,13H2,(H,23,27)(H,25,26)

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)=78.8419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.463 g/mol  logS: -6.1567  SlogP: 5.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037431  Sterimol/B1: 2.54091  Sterimol/B2: 3.88612  Sterimol/B3: 4.01012
  Sterimol/B4: 10.7457  Sterimol/L: 17.5568 
 
 Surface and Volume Properties
  Accessible surface: 653.099  Positive charged surface: 333.917  Negative charged surface: 313.646  Volume: 355.5
  Hydrophobic surface: 545.717  Hydrophilic surface: 107.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.