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


CHEMBRIDGE-ZINC00973807

 MMsINC code: MMs00649165
Type: Neutral
Formula: C11H6BrNO4S
SMILES:   Brc1cc2OCOc2cc1\C=C\1/SC(=O)NC/1=O
InChI:   InChI=1/C11H6BrNO4S/c12-6-3-8-7(16-4-17-8)1-5(6)2-9-10(14)13-11(15)18-9/h1-3H,4H2,(H,13,14,15)/b9-2-

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)=58.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.142 g/mol  logS: -4.13615  SlogP: 2.5017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190701  Sterimol/B1: 2.66137  Sterimol/B2: 2.86708  Sterimol/B3: 4.1792
  Sterimol/B4: 6.31202  Sterimol/L: 12.6838 
 
 Surface and Volume Properties
  Accessible surface: 448.052  Positive charged surface: 192.17  Negative charged surface: 255.882  Volume: 226.625
  Hydrophobic surface: 225.057  Hydrophilic surface: 222.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.