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


PUBCHEM-ZINC03001549

 MMsINC code: MMs02978150
Type: Ionized
Formula: C14H22NO3S+
SMILES:   S(CCCC[NH+]1CCOCC1)c1cc(O)ccc1O
InChI:   InChI=1/C14H21NO3S/c16-12-3-4-13(17)14(11-12)19-10-2-1-5-15-6-8-18-9-7-15/h3-4,11,16-17H,1-2,5-10H2/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)=53.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.4 g/mol  logS: -2.2509  SlogP: 0.8852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358062  Sterimol/B1: 3.11298  Sterimol/B2: 3.23087  Sterimol/B3: 3.59652
  Sterimol/B4: 5.20807  Sterimol/L: 17.3477 
 
 Surface and Volume Properties
  Accessible surface: 542.364  Positive charged surface: 398.67  Negative charged surface: 143.694  Volume: 280
  Hydrophobic surface: 389.013  Hydrophilic surface: 153.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02978149
PUBCHEM-ZINC03001549