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


ASINEX-ZINC00134379

 MMsINC code: MMs00080829
Type: Neutral
Formula: C17H22N2O2S
SMILES:   S=C(Nc1ccc(cc1)C(OC)=O)NCCC=1CCCCC=1
InChI:   InChI=1/C17H22N2O2S/c1-21-16(20)14-7-9-15(10-8-14)19-17(22)18-12-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11-12H2,1H3,(H2,18,19,22)

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)=81.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -4.99391  SlogP: 3.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314429  Sterimol/B1: 3.07615  Sterimol/B2: 3.1171  Sterimol/B3: 4.08612
  Sterimol/B4: 4.85629  Sterimol/L: 20.3605 
 
 Surface and Volume Properties
  Accessible surface: 603.034  Positive charged surface: 421.62  Negative charged surface: 181.414  Volume: 314.5
  Hydrophobic surface: 460.974  Hydrophilic surface: 142.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.