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


IFLAB-ZINC04139264

MMsINC code: MMs02021521

Type: Ionized
Formula: C18H29N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C1CCCCC1)C
InChI:   InChI=1/C18H28N2O2S/c1-14(19-18(21)15-6-3-2-4-7-15)17(16-8-5-13-23-16)20-9-11-22-12-10-20/h5,8,13-15,17H,2-4,6-7,9-12H2,1H3,(H,19,21)/p+1/t14-,17-/m0/s1

Download   format file 
Drug Similarity  |  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)=45.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -3.68439  SlogP: 1.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247202  Sterimol/B1: 2.23669  Sterimol/B2: 2.92982  Sterimol/B3: 7.12142
  Sterimol/B4: 7.8389  Sterimol/L: 13.7513 
 
 Surface and Volume Properties
  Accessible surface: 581.1  Positive charged surface: 452.602  Negative charged surface: 128.497  Volume: 343.75
  Hydrophobic surface: 531.299  Hydrophilic surface: 49.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02021520
IFLAB-ZINC04139264