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


IBS-ZINC02209148

 MMsINC code: MMs01803503
Type: Neutral
Formula: C15H14BrN3OS
SMILES:   Brc1ccc(cc1)-c1c2c(sc1)ncnc2NCCCO
InChI:   InChI=1/C15H14BrN3OS/c16-11-4-2-10(3-5-11)12-8-21-15-13(12)14(18-9-19-15)17-6-1-7-20/h2-5,8-9,20H,1,6-7H2,(H,17,18,19)

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)=52.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.267 g/mol  logS: -6.17639  SlogP: 3.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082724  Sterimol/B1: 2.23682  Sterimol/B2: 4.15896  Sterimol/B3: 5.73242
  Sterimol/B4: 7.84545  Sterimol/L: 14.1274 
 
 Surface and Volume Properties
  Accessible surface: 543.237  Positive charged surface: 284.852  Negative charged surface: 253.537  Volume: 295.25
  Hydrophobic surface: 410.292  Hydrophilic surface: 132.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.