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


ASINEX-ZINC00682286

 MMsINC code: MMs00148776
Type: Neutral
Formula: C16H12ClN3O3S2
SMILES:   Clc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H12ClN3O3S2/c17-14-4-2-1-3-13(14)15(21)19-11-5-7-12(8-6-11)25(22,23)20-16-18-9-10-24-16/h1-10H,(H,18,20)(H,19,21)

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)=72.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.875 g/mol  logS: -5.22237  SlogP: 3.8496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351707  Sterimol/B1: 3.24564  Sterimol/B2: 3.27048  Sterimol/B3: 3.81456
  Sterimol/B4: 6.92969  Sterimol/L: 17.0805 
 
 Surface and Volume Properties
  Accessible surface: 581.838  Positive charged surface: 275.052  Negative charged surface: 306.786  Volume: 317.25
  Hydrophobic surface: 440.531  Hydrophilic surface: 141.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.