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


CHEMDIV-ZINC06806363

 MMsINC code: MMs01033698
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1c(C(=O)NCc2ccccc2)c(nc1-n1cccc1)C
InChI:   InChI=1/C16H15N3OS/c1-12-14(21-16(18-12)19-9-5-6-10-19)15(20)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,20)

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)=46.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -3.39768  SlogP: 3.43862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453579  Sterimol/B1: 1.969  Sterimol/B2: 3.61612  Sterimol/B3: 3.62018
  Sterimol/B4: 8.80965  Sterimol/L: 16.5031 
 
 Surface and Volume Properties
  Accessible surface: 554.093  Positive charged surface: 301.23  Negative charged surface: 252.863  Volume: 285.875
  Hydrophobic surface: 455.662  Hydrophilic surface: 98.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.