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


IFLAB-ZINC02694851

 MMsINC code: MMs01994813
Type: Neutral
Formula: C17H17BrN4O3S2
SMILES:   Brc1cc(cnc1)C(=O)Nc1sc2cc(S(=O)(=O)N(CC)CC)ccc2n1
InChI:   InChI=1/C17H17BrN4O3S2/c1-3-22(4-2)27(24,25)13-5-6-14-15(8-13)26-17(20-14)21-16(23)11-7-12(18)10-19-9-11/h5-10H,3-4H2,1-2H3,(H,20,21,23)

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)=55.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.384 g/mol  logS: -5.04195  SlogP: 3.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036177  Sterimol/B1: 2.38544  Sterimol/B2: 2.53264  Sterimol/B3: 5.36073
  Sterimol/B4: 6.34112  Sterimol/L: 20.2933 
 
 Surface and Volume Properties
  Accessible surface: 655.625  Positive charged surface: 331.705  Negative charged surface: 323.92  Volume: 370.375
  Hydrophobic surface: 476.746  Hydrophilic surface: 178.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.