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


PUBCHEM-ZINC05762672

 MMsINC code: MMs03376078
Type: Ionized
Formula: C8H9BrNO4S-
SMILES:   BrC1C2S(=O)C(C)(C)C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C8H10BrNO4S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)15(8)14/h3-4,6H,1-2H3,(H,12,13)/p-1/t3-,4-,6+,15+/m0/s1

Download   format file 
Drug Similarity  
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)=45.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.133 g/mol  logS: -2.10042  SlogP: -1.0025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314412  Sterimol/B1: 2.67509  Sterimol/B2: 3.2755  Sterimol/B3: 4.41195
  Sterimol/B4: 5.57189  Sterimol/L: 10.9008 
 
 Surface and Volume Properties
  Accessible surface: 401.472  Positive charged surface: 140.527  Negative charged surface: 238.834  Volume: 204.875
  Hydrophobic surface: 138.364  Hydrophilic surface: 263.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03376077
PUBCHEM-ZINC05762672