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


CHEMSTAR-ZINC04122584

 MMsINC code: MMs01107216
Type: Neutral
Formula: C16H16BrN3O3S
SMILES:   Brc1ccc(nc1C)NC(=S)NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H16BrN3O3S/c1-9-11(17)5-7-14(18-9)19-16(24)20-15(21)10-4-6-12(22-2)13(8-10)23-3/h4-8H,1-3H3,(H2,18,19,20,21,24)

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)=147.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.292 g/mol  logS: -5.37602  SlogP: 3.29652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00555866  Sterimol/B1: 2.41654  Sterimol/B2: 2.51257  Sterimol/B3: 3.35004
  Sterimol/B4: 6.58115  Sterimol/L: 19.5434 
 
 Surface and Volume Properties
  Accessible surface: 614.787  Positive charged surface: 366.616  Negative charged surface: 248.172  Volume: 331.5
  Hydrophobic surface: 483.112  Hydrophilic surface: 131.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.