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


ENAMINE-ZINC03167912

 MMsINC code: MMs01293266
Type: Neutral
Formula: C9H9Br2NO4S
SMILES:   BrC(C(Br)C(O)=O)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C9H9Br2NO4S/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)17(12,15)16/h1-4,7-8H,(H,13,14)(H2,12,15,16)/t7-,8-/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)=12.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.048 g/mol  logS: -3.76795  SlogP: 2.1335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0934007  Sterimol/B1: 2.45819  Sterimol/B2: 4.20357  Sterimol/B3: 4.71035
  Sterimol/B4: 4.95532  Sterimol/L: 13.8192 
 
 Surface and Volume Properties
  Accessible surface: 470.339  Positive charged surface: 163.066  Negative charged surface: 307.273  Volume: 243.375
  Hydrophobic surface: 114.603  Hydrophilic surface: 355.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01293267
ENAMINE-ZINC03167912