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


CHEMSTAR-ZINC00758900

 MMsINC code: MMs01076495
Type: Neutral
Formula: C12H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)CC(C)C
InChI:   InChI=1/C12H19NO4S/c1-9(2)8-18(14,15)13-11-7-10(16-3)5-6-12(11)17-4/h5-7,9,13H,8H2,1-4H3

Download   format file 
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)=57.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.353 g/mol  logS: -2.05437  SlogP: 2.1015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138633  Sterimol/B1: 2.09963  Sterimol/B2: 4.71193  Sterimol/B3: 5.74198
  Sterimol/B4: 7.06284  Sterimol/L: 12.9129 
 
 Surface and Volume Properties
  Accessible surface: 500.909  Positive charged surface: 358.288  Negative charged surface: 142.621  Volume: 252.625
  Hydrophobic surface: 375.477  Hydrophilic surface: 125.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.