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


PUBCHEM-ZINC02803653

 MMsINC code: MMs02931179
Type: Neutral
Formula: C11H17NO3S
SMILES:   S(=O)(=O)(NCCCOCC)c1ccccc1
InChI:   InChI=1/C11H17NO3S/c1-2-15-10-6-9-12-16(13,14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3

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)=5.71498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -1.89448  SlogP: 1.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679894  Sterimol/B1: 3.08834  Sterimol/B2: 3.7517  Sterimol/B3: 4.43284
  Sterimol/B4: 5.22953  Sterimol/L: 15.1709 
 
 Surface and Volume Properties
  Accessible surface: 482.904  Positive charged surface: 309.375  Negative charged surface: 173.529  Volume: 231.125
  Hydrophobic surface: 371.645  Hydrophilic surface: 111.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.