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


CHEMBRIDGE-ZINC04611237

 MMsINC code: MMs00772918
Type: Neutral
Formula: C20H17BrN2OS
SMILES:   Brc1cc(N2N=C(C(C2)c2ccccc2OC)c2sccc2)ccc1
InChI:   InChI=1/C20H17BrN2OS/c1-24-18-9-3-2-8-16(18)17-13-23(15-7-4-6-14(21)12-15)22-20(17)19-10-5-11-25-19/h2-12,17H,13H2,1H3/t17-/m1/s1

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)=94.9924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.339 g/mol  logS: -6.1815  SlogP: 5.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135443  Sterimol/B1: 2.55927  Sterimol/B2: 3.56017  Sterimol/B3: 6.82797
  Sterimol/B4: 8.81607  Sterimol/L: 15.0452 
 
 Surface and Volume Properties
  Accessible surface: 615.551  Positive charged surface: 317.653  Negative charged surface: 297.898  Volume: 353.5
  Hydrophobic surface: 599.629  Hydrophilic surface: 15.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.