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


PUBCHEM-ZINC01106391

 MMsINC code: MMs02771376
Type: Neutral
Formula: C14H12BrNO6S
SMILES:   Brc1cc(\C=C/2\SC(=O)N(CC(OC)=O)C\2=O)c(O)c(OC)c1
InChI:   InChI=1/C14H12BrNO6S/c1-21-9-5-8(15)3-7(12(9)18)4-10-13(19)16(14(20)23-10)6-11(17)22-2/h3-5,18H,6H2,1-2H3/b10-4+

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)=62.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.221 g/mol  logS: -4.17166  SlogP: 2.3726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110147  Sterimol/B1: 3.12342  Sterimol/B2: 3.30879  Sterimol/B3: 6.21138
  Sterimol/B4: 7.31544  Sterimol/L: 14.9501 
 
 Surface and Volume Properties
  Accessible surface: 568.936  Positive charged surface: 315.617  Negative charged surface: 253.319  Volume: 299.125
  Hydrophobic surface: 371.642  Hydrophilic surface: 197.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.