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


ASINEX-ZINC00241650

 MMsINC code: MMs00097371
Type: Neutral
Formula: C11H16BrNO3S
SMILES:   Brc1cc(S(=O)(=O)NC(CC)C)ccc1OC
InChI:   InChI=1/C11H16BrNO3S/c1-4-8(2)13-17(14,15)9-5-6-11(16-3)10(12)7-9/h5-8,13H,4H2,1-3H3/t8-/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)=18.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.223 g/mol  logS: -3.21982  SlogP: 2.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16717  Sterimol/B1: 2.56662  Sterimol/B2: 4.28664  Sterimol/B3: 5.45861
  Sterimol/B4: 6.76852  Sterimol/L: 13.5016 
 
 Surface and Volume Properties
  Accessible surface: 481.099  Positive charged surface: 264.602  Negative charged surface: 216.497  Volume: 255.75
  Hydrophobic surface: 365.18  Hydrophilic surface: 115.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.