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


PUBCHEM-ZINC00659553

 MMsINC code: MMs02722235
Type: Neutral
Formula: C12H8BrClN2O2S
SMILES:   Brc1cc(\C=N\NC(=O)c2sc(Cl)cc2)c(O)cc1
InChI:   InChI=1/C12H8BrClN2O2S/c13-8-1-2-9(17)7(5-8)6-15-16-12(18)10-3-4-11(14)19-10/h1-6,17H,(H,16,18)/b15-6+

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)=67.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.631 g/mol  logS: -5.11881  SlogP: 3.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00148573  Sterimol/B1: 2.12675  Sterimol/B2: 2.28877  Sterimol/B3: 3.48503
  Sterimol/B4: 4.80311  Sterimol/L: 17.5686 
 
 Surface and Volume Properties
  Accessible surface: 529.732  Positive charged surface: 193.546  Negative charged surface: 336.186  Volume: 263.75
  Hydrophobic surface: 423.019  Hydrophilic surface: 106.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.