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


ASINEX-ZINC01364436

 MMsINC code: MMs00248069
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1cccc1-c1nc(on1)C1CCCN(C1)C(=O)Cc1ccccc1
InChI:   InChI=1/C19H19N3O2S/c23-17(12-14-6-2-1-3-7-14)22-10-4-8-15(13-22)19-20-18(21-24-19)16-9-5-11-25-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2/t15-/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)=78.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.1642  SlogP: 3.74677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056018  Sterimol/B1: 2.30713  Sterimol/B2: 3.5328  Sterimol/B3: 3.61577
  Sterimol/B4: 7.97009  Sterimol/L: 18.8485 
 
 Surface and Volume Properties
  Accessible surface: 620.998  Positive charged surface: 350.974  Negative charged surface: 270.024  Volume: 331.25
  Hydrophobic surface: 546.453  Hydrophilic surface: 74.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.