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


CHEMDIV-ZINC00428722

 MMsINC code: MMs00852891
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C15H16N2O4S/c1-11(18)17-7-6-12-9-14(4-5-15(12)17)22(19,20)16-10-13-3-2-8-21-13/h2-5,8-9,16H,6-7,10H2,1H3

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)=29.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -3.02966  SlogP: 1.93347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110897  Sterimol/B1: 2.87033  Sterimol/B2: 2.89116  Sterimol/B3: 5.3693
  Sterimol/B4: 6.2767  Sterimol/L: 16.8391 
 
 Surface and Volume Properties
  Accessible surface: 547.364  Positive charged surface: 297.425  Negative charged surface: 249.94  Volume: 282.5
  Hydrophobic surface: 411.885  Hydrophilic surface: 135.479
 
 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.