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


ENAMINE-ZINC04221334

 MMsINC code: MMs01536520
Type: Neutral
Formula: C19H19N3OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C19H19N3OS/c1-12-8-10-15(11-9-12)22-18(23)13(2)24-19-16-6-4-5-7-17(16)20-14(3)21-19/h4-11,13H,1-3H3,(H,22,23)/t13-/m1/s1

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)=80.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -6.25693  SlogP: 4.36594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355875  Sterimol/B1: 3.46076  Sterimol/B2: 3.83971  Sterimol/B3: 4.67048
  Sterimol/B4: 6.10447  Sterimol/L: 18.6047 
 
 Surface and Volume Properties
  Accessible surface: 611.926  Positive charged surface: 351.096  Negative charged surface: 255.141  Volume: 326.75
  Hydrophobic surface: 501.77  Hydrophilic surface: 110.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.