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


PUBCHEM-ZINC02531680

 MMsINC code: MMs02895257
Type: Neutral
Formula: C21H17BrOS
SMILES:   Brc1ccc(SCCC(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C21H17BrOS/c22-19-10-12-20(13-11-19)24-15-14-21(23)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13H,14-15H2

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)=85.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.336 g/mol  logS: -7.90422  SlogP: 6.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00260586  Sterimol/B1: 2.37342  Sterimol/B2: 2.3767  Sterimol/B3: 3.71251
  Sterimol/B4: 4.4987  Sterimol/L: 22.4599 
 
 Surface and Volume Properties
  Accessible surface: 642.451  Positive charged surface: 264.67  Negative charged surface: 366.709  Volume: 350.25
  Hydrophobic surface: 577.259  Hydrophilic surface: 65.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.