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


PUBCHEM-ZINC00457108

 MMsINC code: MMs02686926
Type: Neutral
Formula: C11H16BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)NC(CC)CC)cc1
InChI:   InChI=1/C11H16BrNO2S/c1-3-10(4-2)13-16(14,15)11-7-5-9(12)6-8-11/h5-8,10,13H,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)=6.80103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.224 g/mol  logS: -3.37121  SlogP: 2.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214554  Sterimol/B1: 3.08296  Sterimol/B2: 3.50684  Sterimol/B3: 4.66381
  Sterimol/B4: 5.77898  Sterimol/L: 13.6173 
 
 Surface and Volume Properties
  Accessible surface: 453.392  Positive charged surface: 222.59  Negative charged surface: 230.802  Volume: 248
  Hydrophobic surface: 352.439  Hydrophilic surface: 100.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.