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


ASINEX-ZINC04971144

 MMsINC code: MMs00418851
Type: Neutral
Formula: C17H18N2OS
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(Cc1ccccc1)CC
InChI:   InChI=1/C17H18N2OS/c1-3-19(12-13-7-5-4-6-8-13)17(20)15-11-16-14(18(15)2)9-10-21-16/h4-11H,3,12H2,1-2H3

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)=102.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.47951  SlogP: 4.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110175  Sterimol/B1: 2.27673  Sterimol/B2: 3.02426  Sterimol/B3: 4.38634
  Sterimol/B4: 7.60284  Sterimol/L: 15.0413 
 
 Surface and Volume Properties
  Accessible surface: 523.41  Positive charged surface: 305.78  Negative charged surface: 217.63  Volume: 291.375
  Hydrophobic surface: 477.509  Hydrophilic surface: 45.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.