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


ENAMINE-ZINC01895124

 MMsINC code: MMs01245360
Type: Neutral
Formula: C19H18N6OS2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)CSc1nnnn1-c1ccccc1)C
InChI:   InChI=1/C19H18N6OS2/c1-12-7-8-14-15(10-20)18(28-16(14)9-12)21-17(26)11-27-19-22-23-24-25(19)13-5-3-2-4-6-13/h2-6,12H,7-9,11H2,1H3,(H,21,26)/t12-/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)=106.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.526 g/mol  logS: -6.59287  SlogP: 3.45102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132364  Sterimol/B1: 2.84104  Sterimol/B2: 2.92263  Sterimol/B3: 3.04734
  Sterimol/B4: 8.49338  Sterimol/L: 20.1162 
 
 Surface and Volume Properties
  Accessible surface: 672.008  Positive charged surface: 362.609  Negative charged surface: 275.626  Volume: 367.25
  Hydrophobic surface: 476.157  Hydrophilic surface: 195.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.