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


CHEMBRIDGE-ZINC02837636

 MMsINC code: MMs00723267
Type: Neutral
Formula: C15H20BrNOS
SMILES:   Brc1ccc(SCC(=O)NC2CCC(CC2)C)cc1
InChI:   InChI=1/C15H20BrNOS/c1-11-2-6-13(7-3-11)17-15(18)10-19-14-8-4-12(16)5-9-14/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,17,18)/t11-,13+

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)=45.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.301 g/mol  logS: -5.6556  SlogP: 4.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624274  Sterimol/B1: 2.25227  Sterimol/B2: 3.10519  Sterimol/B3: 4.6598
  Sterimol/B4: 6.35378  Sterimol/L: 16.645 
 
 Surface and Volume Properties
  Accessible surface: 558.868  Positive charged surface: 303.861  Negative charged surface: 255.007  Volume: 298
  Hydrophobic surface: 470.445  Hydrophilic surface: 88.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.