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


ENAMINE-ZINC03515847

 MMsINC code: MMs01486002
Type: Neutral
Formula: C12H8Br2O2S
SMILES:   Brc1cc(Br)ccc1OCC(=O)c1sccc1
InChI:   InChI=1/C12H8Br2O2S/c13-8-3-4-11(9(14)6-8)16-7-10(15)12-2-1-5-17-12/h1-6H,7H2

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)=56.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.068 g/mol  logS: -5.52196  SlogP: 4.5348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00471781  Sterimol/B1: 2.37395  Sterimol/B2: 2.37616  Sterimol/B3: 3.98336
  Sterimol/B4: 5.3773  Sterimol/L: 16.0887 
 
 Surface and Volume Properties
  Accessible surface: 503.373  Positive charged surface: 151.994  Negative charged surface: 351.379  Volume: 257.5
  Hydrophobic surface: 466.189  Hydrophilic surface: 37.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.