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


CHEMBRIDGE-ZINC01108785

 MMsINC code: MMs00661010
Type: Neutral
Formula: C24H24BrN3O3S
SMILES:   Brc1cc(ccc1OCC)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C24H24BrN3O3S/c1-2-31-21-10-5-17(16-20(21)25)23(29)26-18-6-8-19(9-7-18)27-11-13-28(14-12-27)24(30)22-4-3-15-32-22/h3-10,15-16H,2,11-14H2,1H3,(H,26,29)

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)=199.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.444 g/mol  logS: -6.54025  SlogP: 5.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306539  Sterimol/B1: 4.10815  Sterimol/B2: 4.64809  Sterimol/B3: 4.67099
  Sterimol/B4: 4.76605  Sterimol/L: 24.1751 
 
 Surface and Volume Properties
  Accessible surface: 771.954  Positive charged surface: 422.11  Negative charged surface: 349.845  Volume: 437.875
  Hydrophobic surface: 660.768  Hydrophilic surface: 111.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.