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


ASINEX-ZINC00146493

 MMsINC code: MMs00082421
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1cccc1C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C15H18N2OS/c1-3-17(4-2)13-9-7-12(8-10-13)16-15(18)14-6-5-11-19-14/h5-11H,3-4H2,1-2H3,(H,16,18)

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)=64.5512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.74337  SlogP: 3.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278718  Sterimol/B1: 2.27143  Sterimol/B2: 2.41482  Sterimol/B3: 3.43331
  Sterimol/B4: 6.51077  Sterimol/L: 16.0084 
 
 Surface and Volume Properties
  Accessible surface: 520.376  Positive charged surface: 299.898  Negative charged surface: 220.478  Volume: 273.875
  Hydrophobic surface: 419.357  Hydrophilic surface: 101.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.