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


PUBCHEM-ZINC05562012

 MMsINC code: MMs03307633
Type: Neutral
Formula: C12H11BrN2O2S2
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(/C)\c2sccc2)cc1
InChI:   InChI=1/C12H11BrN2O2S2/c1-9(12-3-2-8-18-12)14-15-19(16,17)11-6-4-10(13)5-7-11/h2-8,15H,1H3/b14-9-

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)=83.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.268 g/mol  logS: -4.71586  SlogP: 3.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13337  Sterimol/B1: 2.03853  Sterimol/B2: 4.20996  Sterimol/B3: 5.22184
  Sterimol/B4: 7.16616  Sterimol/L: 14.9388 
 
 Surface and Volume Properties
  Accessible surface: 520.772  Positive charged surface: 195.6  Negative charged surface: 325.172  Volume: 271.75
  Hydrophobic surface: 436.17  Hydrophilic surface: 84.602
 
 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.