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


KEYORGANICS-ZINC04106746

 MMsINC code: MMs02123587
Type: Neutral
Formula: C8H9BrO3S
SMILES:   BrCCOc1ccsc1C(OC)=O
InChI:   InChI=1/C8H9BrO3S/c1-11-8(10)7-6(2-5-13-7)12-4-3-9/h2,5H,3-4H2,1H3

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)=31.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.127 g/mol  logS: -2.71719  SlogP: 2.3084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408576  Sterimol/B1: 2.45067  Sterimol/B2: 3.70817  Sterimol/B3: 4.03175
  Sterimol/B4: 6.51296  Sterimol/L: 12.1668 
 
 Surface and Volume Properties
  Accessible surface: 420.939  Positive charged surface: 225.187  Negative charged surface: 195.752  Volume: 197.625
  Hydrophobic surface: 298.637  Hydrophilic surface: 122.302
 
 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.