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


ASINEX-ZINC00053942

 MMsINC code: MMs00065963
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C(C)C)cc1)cc(cc2)C
InChI:   InChI=1/C18H18N2OS/c1-11(2)17(21)19-14-7-5-13(6-8-14)18-20-15-10-12(3)4-9-16(15)22-18/h4-11H,1-3H3,(H,19,21)

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)=69.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.84256  SlogP: 4.86622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011271  Sterimol/B1: 2.75224  Sterimol/B2: 2.77599  Sterimol/B3: 3.04297
  Sterimol/B4: 5.59593  Sterimol/L: 19.2979 
 
 Surface and Volume Properties
  Accessible surface: 582.44  Positive charged surface: 340.505  Negative charged surface: 241.935  Volume: 304.5
  Hydrophobic surface: 483.823  Hydrophilic surface: 98.617
 
 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.