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


PUBCHEM-ZINC06627420

 MMsINC code: MMs03829195
Type: Ionized
Formula: C13H9BrNO5S2-
SMILES:   Brc1cc(O)c(OC)cc1\C=C/1\SC(=S)N(CC(=O)[O-])C\1=O
InChI:   InChI=1/C13H10BrNO5S2/c1-20-9-2-6(7(14)4-8(9)16)3-10-12(19)15(5-11(17)18)13(21)22-10/h2-4,16H,5H2,1H3,(H,17,18)/p-1/b10-3+

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)=45.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.253 g/mol  logS: -5.27306  SlogP: 1.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131671  Sterimol/B1: 2.44274  Sterimol/B2: 3.38339  Sterimol/B3: 4.84878
  Sterimol/B4: 8.81756  Sterimol/L: 14.1767 
 
 Surface and Volume Properties
  Accessible surface: 544.789  Positive charged surface: 225.74  Negative charged surface: 319.049  Volume: 292.75
  Hydrophobic surface: 284.336  Hydrophilic surface: 260.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs03829194
PUBCHEM-ZINC06627420