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


ENAMINE-ZINC05269819

 MMsINC code: MMs01606447
Type: Neutral
Formula: C17H17ClN4OS
SMILES:   Clc1ncccc1NC(=O)CSc1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C17H17ClN4OS/c1-11(2)22-14-8-4-3-6-12(14)21-17(22)24-10-15(23)20-13-7-5-9-19-16(13)18/h3-9,11H,10H2,1-2H3,(H,20,23)

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)=86.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.869 g/mol  logS: -5.75999  SlogP: 4.4919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325379  Sterimol/B1: 2.39792  Sterimol/B2: 2.5591  Sterimol/B3: 4.83806
  Sterimol/B4: 7.97313  Sterimol/L: 18.4064 
 
 Surface and Volume Properties
  Accessible surface: 605.104  Positive charged surface: 342.554  Negative charged surface: 262.55  Volume: 326.125
  Hydrophobic surface: 470.689  Hydrophilic surface: 134.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.