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


ENAMINE-ZINC03604370

 MMsINC code: MMs01522043
Type: Neutral
Formula: C15H12ClN3OS2
SMILES:   Clc1cccc(NC(=O)CSc2ncnc3sccc23)c1C
InChI:   InChI=1/C15H12ClN3OS2/c1-9-11(16)3-2-4-12(9)19-13(20)7-22-15-10-5-6-21-14(10)17-8-18-15/h2-6,8H,7H2,1H3,(H,19,20)

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)=71.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.866 g/mol  logS: -6.77652  SlogP: 4.38392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180094  Sterimol/B1: 2.45657  Sterimol/B2: 2.83957  Sterimol/B3: 3.31297
  Sterimol/B4: 6.65625  Sterimol/L: 18.2112 
 
 Surface and Volume Properties
  Accessible surface: 562.571  Positive charged surface: 270.321  Negative charged surface: 287.116  Volume: 296.875
  Hydrophobic surface: 430.001  Hydrophilic surface: 132.57
 
 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.