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


NCID-ZINC01731679

 MMsINC code: MMs02354477
Type: Neutral
Formula: C9H8Br2O2S
SMILES:   BrCS(=O)(=O)/C(/Br)=C/c1ccccc1
InChI:   InChI=1/C9H8Br2O2S/c10-7-14(12,13)9(11)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+

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)=78.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.035 g/mol  logS: -3.9895  SlogP: 3.256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557541  Sterimol/B1: 2.93932  Sterimol/B2: 3.81923  Sterimol/B3: 3.86761
  Sterimol/B4: 4.4082  Sterimol/L: 12.3934 
 
 Surface and Volume Properties
  Accessible surface: 420.271  Positive charged surface: 154.158  Negative charged surface: 266.112  Volume: 220.25
  Hydrophobic surface: 287.165  Hydrophilic surface: 133.106
 
 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.