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


ENAMINE-ZINC03209315

 MMsINC code: MMs01307064
Type: Neutral
Formula: C22H17N5OS
SMILES:   s1cccc1-c1nn(cc1C(=O)NCc1[nH]c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C22H17N5OS/c28-22(23-13-20-24-17-9-4-5-10-18(17)25-20)16-14-27(15-7-2-1-3-8-15)26-21(16)19-11-6-12-29-19/h1-12,14H,13H2,(H,23,28)(H,24,25)

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)=78.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.478 g/mol  logS: -5.72207  SlogP: 4.6735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380387  Sterimol/B1: 2.52672  Sterimol/B2: 3.86367  Sterimol/B3: 4.02319
  Sterimol/B4: 12.5385  Sterimol/L: 16.7969 
 
 Surface and Volume Properties
  Accessible surface: 682.298  Positive charged surface: 357.863  Negative charged surface: 324.436  Volume: 370.375
  Hydrophobic surface: 567.213  Hydrophilic surface: 115.085
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.