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


CHEMBLOCK-ZINC01056727

 MMsINC code: MMs00511312
Type: Neutral
Formula: C16H13BrN2O2S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(ccc2)-c2nc(sc2)C)cc1
InChI:   InChI=1/C16H13BrN2O2S2/c1-11-18-16(10-22-11)12-3-2-4-14(9-12)19-23(20,21)15-7-5-13(17)6-8-15/h2-10,19H,1H3

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)=51.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.328 g/mol  logS: -5.39421  SlogP: 4.68182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198196  Sterimol/B1: 3.29483  Sterimol/B2: 3.94944  Sterimol/B3: 5.77201
  Sterimol/B4: 7.80406  Sterimol/L: 13.24 
 
 Surface and Volume Properties
  Accessible surface: 587.12  Positive charged surface: 240.487  Negative charged surface: 346.633  Volume: 318.5
  Hydrophobic surface: 500.785  Hydrophilic surface: 86.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.