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


ASINEX-ZINC01338119

 MMsINC code: MMs00239099
Type: Neutral
Formula: C18H24N2O3S
SMILES:   s1c2cc(n(c2cc1)CC(=O)NC1CCC(CC1)C)C(OCC)=O
InChI:   InChI=1/C18H24N2O3S/c1-3-23-18(22)15-10-16-14(8-9-24-16)20(15)11-17(21)19-13-6-4-12(2)5-7-13/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,21)/t12-,13-

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)=39.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -4.21213  SlogP: 3.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756782  Sterimol/B1: 2.55861  Sterimol/B2: 2.96699  Sterimol/B3: 3.86941
  Sterimol/B4: 10.9822  Sterimol/L: 15.5021 
 
 Surface and Volume Properties
  Accessible surface: 602.001  Positive charged surface: 383.808  Negative charged surface: 218.193  Volume: 337.5
  Hydrophobic surface: 494.113  Hydrophilic surface: 107.888
 
 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.