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


PUBCHEM-ZINC05625294

 MMsINC code: MMs03327934
Type: Neutral
Formula: C8H9Br2NO4S
SMILES:   BrC1(Br)C2S(=O)C(C)(C)C(N2C1=O)C(O)=O
InChI:   InChI=1/C8H9Br2NO4S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)16(7)15/h3,6H,1-2H3,(H,12,13)/t3-,6+,16-/m1/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)=104.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.037 g/mol  logS: -2.98946  SlogP: 1.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305079  Sterimol/B1: 2.27551  Sterimol/B2: 3.73055  Sterimol/B3: 5.09522
  Sterimol/B4: 5.52372  Sterimol/L: 10.967 
 
 Surface and Volume Properties
  Accessible surface: 427.956  Positive charged surface: 130.518  Negative charged surface: 285.062  Volume: 232.25
  Hydrophobic surface: 99.6907  Hydrophilic surface: 328.2653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03327935
PUBCHEM-ZINC05625294