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


ASINEX-ZINC05015438

 MMsINC code: MMs00435941
Type: Neutral
Formula: C13H11ClN6OS2
SMILES:   Clc1cc(-n2nnnc2SCC(=O)Nc2sccn2)c(cc1)C
InChI:   InChI=1/C13H11ClN6OS2/c1-8-2-3-9(14)6-10(8)20-13(17-18-19-20)23-7-11(21)16-12-15-4-5-22-12/h2-6H,7H2,1H3,(H,15,16,21)

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)=82.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.857 g/mol  logS: -5.03903  SlogP: 2.81142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376518  Sterimol/B1: 2.39325  Sterimol/B2: 3.89328  Sterimol/B3: 4.86848
  Sterimol/B4: 7.03477  Sterimol/L: 17.1327 
 
 Surface and Volume Properties
  Accessible surface: 574.907  Positive charged surface: 254.931  Negative charged surface: 286.201  Volume: 298.625
  Hydrophobic surface: 437.605  Hydrophilic surface: 137.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.