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


PUBCHEM-ZINC05423206

 MMsINC code: MMs03265080
Type: Neutral
Formula: C11H9BrN2OS
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc(cn1)C
InChI:   InChI=1/C11H9BrN2OS/c1-7-6-13-11(16-7)14-10(15)8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14,15)

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)=42.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.176 g/mol  logS: -4.23002  SlogP: 3.46632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425776  Sterimol/B1: 2.19177  Sterimol/B2: 2.51204  Sterimol/B3: 3.43391
  Sterimol/B4: 4.20161  Sterimol/L: 16.3677 
 
 Surface and Volume Properties
  Accessible surface: 470.33  Positive charged surface: 212.8  Negative charged surface: 257.53  Volume: 228.875
  Hydrophobic surface: 408.141  Hydrophilic surface: 62.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.