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


PUBCHEM-ZINC06020976

 MMsINC code: MMs03496170
Type: Neutral
Formula: C12H19NO2S
SMILES:   S(C)c1cc(OC)c(OC)cc1CC(N)C
InChI:   InChI=1/C12H19NO2S/c1-8(13)5-9-6-10(14-2)11(15-3)7-12(9)16-4/h6-8H,5,13H2,1-4H3/t8-/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)=67.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.355 g/mol  logS: -2.56064  SlogP: 2.31537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843875  Sterimol/B1: 3.09195  Sterimol/B2: 3.32695  Sterimol/B3: 5.02485
  Sterimol/B4: 7.54097  Sterimol/L: 12.9404 
 
 Surface and Volume Properties
  Accessible surface: 471.001  Positive charged surface: 357.098  Negative charged surface: 113.904  Volume: 242
  Hydrophobic surface: 360.326  Hydrophilic surface: 110.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs03496171
PUBCHEM-ZINC06020976