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


PUBCHEM-ZINC02593491

 MMsINC code: MMs02905250
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1c(ccc1\C=N\O)CCCCCC(OC)=O
InChI:   InChI=1/C12H17NO3S/c1-16-12(14)6-4-2-3-5-10-7-8-11(17-10)9-13-15/h7-9,15H,2-6H2,1H3/b13-9+

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)=37.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.40968  SlogP: 2.83207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409085  Sterimol/B1: 2.8603  Sterimol/B2: 3.32651  Sterimol/B3: 3.91958
  Sterimol/B4: 4.89676  Sterimol/L: 18.9145 
 
 Surface and Volume Properties
  Accessible surface: 528.229  Positive charged surface: 363.229  Negative charged surface: 165  Volume: 246
  Hydrophobic surface: 384.558  Hydrophilic surface: 143.671
 
 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.