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


IFLAB-ZINC02710357

 MMsINC code: MMs01998149
Type: Neutral
Formula: C16H15BrN4O3S2
SMILES:   Brc1cc(cnc1)C(=O)Nc1sc2cc(S(=O)(=O)NC(C)C)ccc2n1
InChI:   InChI=1/C16H15BrN4O3S2/c1-9(2)21-26(23,24)12-3-4-13-14(6-12)25-16(19-13)20-15(22)10-5-11(17)8-18-7-10/h3-9,21H,1-2H3,(H,19,20,22)

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)=43.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.357 g/mol  logS: -4.96637  SlogP: 3.3928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045648  Sterimol/B1: 2.54412  Sterimol/B2: 3.89794  Sterimol/B3: 4.10186
  Sterimol/B4: 6.21115  Sterimol/L: 19.8366 
 
 Surface and Volume Properties
  Accessible surface: 640.833  Positive charged surface: 311.877  Negative charged surface: 328.956  Volume: 348.375
  Hydrophobic surface: 439.151  Hydrophilic surface: 201.682
 
 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.