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


IBS-ZINC02403665

 MMsINC code: MMs01852773
Type: Neutral
Formula: C17H18BrN3O4S
SMILES:   Brc1ccc(nc1C)NC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C17H18BrN3O4S/c1-9-11(18)5-6-14(19-9)20-17(26)21-16(22)10-7-12(23-2)15(25-4)13(8-10)24-3/h5-8H,1-4H3,(H2,19,20,21,22,26)

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)=162.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.318 g/mol  logS: -5.4264  SlogP: 3.30512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117911  Sterimol/B1: 2.68697  Sterimol/B2: 2.81242  Sterimol/B3: 3.51114
  Sterimol/B4: 8.17582  Sterimol/L: 19.8671 
 
 Surface and Volume Properties
  Accessible surface: 655.351  Positive charged surface: 424.434  Negative charged surface: 230.917  Volume: 354.875
  Hydrophobic surface: 522.306  Hydrophilic surface: 133.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.