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


PUBCHEM-ZINC03643135

 MMsINC code: MMs03032121
Type: Neutral
Formula: C11H11NO3S
SMILES:   s1nc(OC)c2cc(OCC3OC3)ccc12
InChI:   InChI=1/C11H11NO3S/c1-13-11-9-4-7(14-5-8-6-15-8)2-3-10(9)16-12-11/h2-4,8H,5-6H2,1H3/t8-/m1/s1

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)=47.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -2.63651  SlogP: 2.0825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.014003  Sterimol/B1: 2.38107  Sterimol/B2: 2.55706  Sterimol/B3: 2.93839
  Sterimol/B4: 6.35244  Sterimol/L: 14.7253 
 
 Surface and Volume Properties
  Accessible surface: 446.548  Positive charged surface: 305.855  Negative charged surface: 135.133  Volume: 211.25
  Hydrophobic surface: 383.16  Hydrophilic surface: 63.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.