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


PUBCHEM-ZINC06581718

 MMsINC code: MMs03807746
Type: Neutral
Formula: C13H13BrN2O4S
SMILES:   BrC=1C(=O)NC(=O)N(COCCO)C=1Sc1ccccc1
InChI:   InChI=1/C13H13BrN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)

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)=38.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.227 g/mol  logS: -4.28224  SlogP: 1.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194209  Sterimol/B1: 3.15497  Sterimol/B2: 3.69337  Sterimol/B3: 6.02517
  Sterimol/B4: 7.06121  Sterimol/L: 13.1413 
 
 Surface and Volume Properties
  Accessible surface: 523.414  Positive charged surface: 277.18  Negative charged surface: 246.234  Volume: 282.125
  Hydrophobic surface: 340.382  Hydrophilic surface: 183.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.