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


ASINEX-ZINC04168561

 MMsINC code: MMs00313830
Type: Neutral
Formula: C18H12BrN3S
SMILES:   Brc1ccc(cc1)C=1NN=C(c2c(N=1)cccc2)c1sccc1
InChI:   InChI=1/C18H12BrN3S/c19-13-9-7-12(8-10-13)18-20-15-5-2-1-4-14(15)17(21-22-18)16-6-3-11-23-16/h1-11H,(H,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)=125.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.285 g/mol  logS: -6.77504  SlogP: 4.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674761  Sterimol/B1: 3.19365  Sterimol/B2: 3.33856  Sterimol/B3: 3.75674
  Sterimol/B4: 8.68275  Sterimol/L: 16.5158 
 
 Surface and Volume Properties
  Accessible surface: 570.74  Positive charged surface: 242.858  Negative charged surface: 327.882  Volume: 314
  Hydrophobic surface: 525.192  Hydrophilic surface: 45.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.