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


PUBCHEM-ZINC03628473

 MMsINC code: MMs03026639
Type: Neutral
Formula: C11H15BrO3S
SMILES:   Brc1ccc(S(OC(CC)CC)(=O)=O)cc1
InChI:   InChI=1/C11H15BrO3S/c1-3-10(4-2)15-16(13,14)11-7-5-9(12)6-8-11/h5-8,10H,3-4H2,1-2H3

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)=42.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.208 g/mol  logS: -3.92848  SlogP: 3.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183038  Sterimol/B1: 3.17476  Sterimol/B2: 3.47948  Sterimol/B3: 4.10391
  Sterimol/B4: 5.65502  Sterimol/L: 13.6825 
 
 Surface and Volume Properties
  Accessible surface: 446.029  Positive charged surface: 212.038  Negative charged surface: 233.991  Volume: 243
  Hydrophobic surface: 355.925  Hydrophilic surface: 90.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.