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


PUBCHEM-ZINC05465214

 MMsINC code: MMs03277450
Type: Neutral
Formula: C13H20BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)NC(CCCCC)C)cc1
InChI:   InChI=1/C13H20BrNO2S/c1-3-4-5-6-11(2)15-18(16,17)13-9-7-12(14)8-10-13/h7-11,15H,3-6H2,1-2H3/t11-/m0/s1

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)=2.9693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.278 g/mol  logS: -4.7151  SlogP: 3.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189587  Sterimol/B1: 4.01415  Sterimol/B2: 4.37683  Sterimol/B3: 6.31964
  Sterimol/B4: 6.44803  Sterimol/L: 12.2309 
 
 Surface and Volume Properties
  Accessible surface: 525.35  Positive charged surface: 279.921  Negative charged surface: 245.429  Volume: 283.375
  Hydrophobic surface: 405.25  Hydrophilic surface: 120.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.