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


ENAMINE-ZINC03297076

 MMsINC code: MMs01356522
Type: Neutral
Formula: C17H14BrN3O5S2
SMILES:   Brc1ccccc1C(=O)COC(=O)C(NS(=O)(=O)c1c2nsnc2ccc1)C
InChI:   InChI=1/C17H14BrN3O5S2/c1-10(17(23)26-9-14(22)11-5-2-3-6-12(11)18)21-28(24,25)15-8-4-7-13-16(15)20-27-19-13/h2-8,10,21H,9H2,1H3/t10-/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)=96.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.351 g/mol  logS: -5.65763  SlogP: 2.5467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235503  Sterimol/B1: 2.45324  Sterimol/B2: 4.98993  Sterimol/B3: 5.03649
  Sterimol/B4: 5.30439  Sterimol/L: 19.2354 
 
 Surface and Volume Properties
  Accessible surface: 639.568  Positive charged surface: 303.369  Negative charged surface: 336.199  Volume: 358.125
  Hydrophobic surface: 404.089  Hydrophilic surface: 235.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.