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


PUBCHEM-ZINC01811224

 MMsINC code: MMs02821502
Type: Neutral
Formula: C26H26BrN5OS2
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)CSc1nnc(n1-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C26H26BrN5OS2/c27-20-13-11-18(12-14-20)15-22-16-28-25(35-22)29-23(33)17-34-26-31-30-24(19-7-3-1-4-8-19)32(26)21-9-5-2-6-10-21/h2,5-6,9-14,16,19H,1,3-4,7-8,15,17H2,(H,28,29,33)

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)=102.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.564 g/mol  logS: -9.67788  SlogP: 6.85557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043304  Sterimol/B1: 2.53437  Sterimol/B2: 3.92712  Sterimol/B3: 5.80264
  Sterimol/B4: 8.85424  Sterimol/L: 24.0219 
 
 Surface and Volume Properties
  Accessible surface: 851.247  Positive charged surface: 474.788  Negative charged surface: 376.46  Volume: 492
  Hydrophobic surface: 724.116  Hydrophilic surface: 127.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.