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


ASINEX-ZINC04937551

 MMsINC code: MMs00405972
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1cccc1C(=O)NCCn1nc(cc1C)C
InChI:   InChI=1/C12H15N3OS/c1-9-8-10(2)15(14-9)6-5-13-12(16)11-4-3-7-17-11/h3-4,7-8H,5-6H2,1-2H3,(H,13,16)

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)=25.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -2.08885  SlogP: 2.25784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554715  Sterimol/B1: 2.5058  Sterimol/B2: 3.54158  Sterimol/B3: 3.55064
  Sterimol/B4: 6.35708  Sterimol/L: 16.0858 
 
 Surface and Volume Properties
  Accessible surface: 498.812  Positive charged surface: 277.801  Negative charged surface: 221.011  Volume: 241.875
  Hydrophobic surface: 430.825  Hydrophilic surface: 67.987
 
 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.