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


PUBCHEM-ZINC01844896

 MMsINC code: MMs02823457
Type: Ionized
Formula: C17H26NO2S+
SMILES:   Sc1ccccc1C(OCCC[NH+]1C(CCCC1C)C)=O
InChI:   InChI=1/C17H25NO2S/c1-13-7-5-8-14(2)18(13)11-6-12-20-17(19)15-9-3-4-10-16(15)21/h3-4,9-10,13-14,21H,5-8,11-12H2,1-2H3/p+1/t13-,14-/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)=47.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.466 g/mol  logS: -4.26843  SlogP: 2.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068574  Sterimol/B1: 1.99447  Sterimol/B2: 3.4767  Sterimol/B3: 5.41047
  Sterimol/B4: 5.59329  Sterimol/L: 16.8771 
 
 Surface and Volume Properties
  Accessible surface: 582.196  Positive charged surface: 383.768  Negative charged surface: 198.428  Volume: 318.125
  Hydrophobic surface: 454.976  Hydrophilic surface: 127.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02823456
PUBCHEM-ZINC01844896