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


ENAMINE-ZINC00796452

 MMsINC code: MMs01235724
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H16N2O4S/c1-13-5-7-14(8-6-13)19(17,18)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)

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)=49.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -1.31457  SlogP: 0.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720092  Sterimol/B1: 2.1205  Sterimol/B2: 3.8141  Sterimol/B3: 4.97835
  Sterimol/B4: 4.98533  Sterimol/L: 14.4772 
 
 Surface and Volume Properties
  Accessible surface: 477.798  Positive charged surface: 321.769  Negative charged surface: 156.029  Volume: 250.125
  Hydrophobic surface: 324.374  Hydrophilic surface: 153.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.