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


ENAMINE-ZINC03433638

 MMsINC code: MMs01439081
Type: Neutral
Formula: C14H9Cl2N3OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sccc23)cc(Cl)c1
InChI:   InChI=1/C14H9Cl2N3OS2/c15-8-3-9(16)5-10(4-8)19-12(20)6-22-14-11-1-2-21-13(11)17-7-18-14/h1-5,7H,6H2,(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)=57.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.284 g/mol  logS: -7.35034  SlogP: 4.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140901  Sterimol/B1: 2.96438  Sterimol/B2: 3.291  Sterimol/B3: 3.45442
  Sterimol/B4: 6.59333  Sterimol/L: 18.0837 
 
 Surface and Volume Properties
  Accessible surface: 575.878  Positive charged surface: 231.445  Negative charged surface: 338.049  Volume: 295.875
  Hydrophobic surface: 433.782  Hydrophilic surface: 142.096
 
 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.