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


PUBCHEM-ZINC01997663

 MMsINC code: MMs02840229
Type: Ionized
Formula: C16H26NO2S+
SMILES:   S(CC)c1cc(ccc1)C(OCCC[NH+](CC)CC)=O
InChI:   InChI=1/C16H25NO2S/c1-4-17(5-2)11-8-12-19-16(18)14-9-7-10-15(13-14)20-6-3/h7,9-10,13H,4-6,8,11-12H2,1-3H3/p+1

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)=36.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.455 g/mol  logS: -3.84491  SlogP: 2.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417389  Sterimol/B1: 2.23296  Sterimol/B2: 2.64634  Sterimol/B3: 4.98403
  Sterimol/B4: 5.94714  Sterimol/L: 19.2718 
 
 Surface and Volume Properties
  Accessible surface: 618.131  Positive charged surface: 431.104  Negative charged surface: 187.028  Volume: 317.125
  Hydrophobic surface: 464.947  Hydrophilic surface: 153.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02840228
PUBCHEM-ZINC01997663