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


ASINEX-ZINC00888551

 MMsINC code: MMs00208943
Type: Neutral
Formula: C16H14BrN3OS2
SMILES:   Brc1ccccc1NC(=O)CSc1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C16H14BrN3OS2/c1-9-10(2)23-16-14(9)15(18-8-19-16)22-7-13(21)20-12-6-4-3-5-11(12)17/h3-6,8H,7H2,1-2H3,(H,20,21)

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)=90.5266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.344 g/mol  logS: -7.44601  SlogP: 4.80144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157864  Sterimol/B1: 2.51491  Sterimol/B2: 2.86247  Sterimol/B3: 3.19704
  Sterimol/B4: 7.71454  Sterimol/L: 17.6031 
 
 Surface and Volume Properties
  Accessible surface: 598.116  Positive charged surface: 297.207  Negative charged surface: 296.171  Volume: 326
  Hydrophobic surface: 476.408  Hydrophilic surface: 121.708
 
 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.