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


PUBCHEM-ZINC01997659

 MMsINC code: MMs02840221
Type: Ionized
Formula: C16H24NO2S+
SMILES:   S(CC)c1ccccc1C(OCC[NH+]1CCCCC1)=O
InChI:   InChI=1/C16H23NO2S/c1-2-20-15-9-5-4-8-14(15)16(18)19-13-12-17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-13H2,1H3/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)=39.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -3.74287  SlogP: 2.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164527  Sterimol/B1: 2.41641  Sterimol/B2: 2.84526  Sterimol/B3: 5.09993
  Sterimol/B4: 8.69203  Sterimol/L: 13.8624 
 
 Surface and Volume Properties
  Accessible surface: 519.877  Positive charged surface: 384.201  Negative charged surface: 135.677  Volume: 304.375
  Hydrophobic surface: 443.722  Hydrophilic surface: 76.155
 
 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:


MMs02840220
PUBCHEM-ZINC01997659