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


ENAMINE-ZINC05833605

 MMsINC code: MMs01642066
Type: Neutral
Formula: C17H17BrN2O2S
SMILES:   Brc1ccccc1\C=N\c1cc(S(=O)(=O)N2CCCC2)ccc1
InChI:   InChI=1/C17H17BrN2O2S/c18-17-9-2-1-6-14(17)13-19-15-7-5-8-16(12-15)23(21,22)20-10-3-4-11-20/h1-2,5-9,12-13H,3-4,10-11H2/b19-13+

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)=62.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.305 g/mol  logS: -4.86595  SlogP: 3.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101617  Sterimol/B1: 2.64997  Sterimol/B2: 3.75631  Sterimol/B3: 5.85344
  Sterimol/B4: 6.3122  Sterimol/L: 16.1973 
 
 Surface and Volume Properties
  Accessible surface: 590.693  Positive charged surface: 321.136  Negative charged surface: 269.557  Volume: 324.625
  Hydrophobic surface: 519.748  Hydrophilic surface: 70.945
 
 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.