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


CHEMDIV-ZINC04880266

 MMsINC code: MMs00960091
Type: Neutral
Formula: C13H13BrN2O4S2
SMILES:   Brc1sc(S(=O)(=O)NCC(=O)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C13H13BrN2O4S2/c1-20-10-4-2-9(3-5-10)16-12(17)8-15-22(18,19)13-7-6-11(14)21-13/h2-7,15H,8H2,1H3,(H,16,17)

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)=63.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.293 g/mol  logS: -4.63633  SlogP: 2.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039277  Sterimol/B1: 2.82074  Sterimol/B2: 4.16084  Sterimol/B3: 5.046
  Sterimol/B4: 5.30428  Sterimol/L: 18.3031 
 
 Surface and Volume Properties
  Accessible surface: 588.702  Positive charged surface: 273.58  Negative charged surface: 315.122  Volume: 301.75
  Hydrophobic surface: 447.358  Hydrophilic surface: 141.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.