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


PUBCHEM-ZINC05853229

 MMsINC code: MMs03418092
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C=C)c1ccccc1
InChI:   InChI=1/C15H16N2O4S/c1-2-12-13(19)16-15(20)17(10-21-9-8-18)14(12)22-11-6-4-3-5-7-11/h2-7,18H,1,8-10H2,(H,16,19,20)

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)=64.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -3.94243  SlogP: 1.6945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259934  Sterimol/B1: 2.097  Sterimol/B2: 2.28831  Sterimol/B3: 6.15326
  Sterimol/B4: 8.68956  Sterimol/L: 13.7559 
 
 Surface and Volume Properties
  Accessible surface: 531.468  Positive charged surface: 317.704  Negative charged surface: 213.763  Volume: 287.875
  Hydrophobic surface: 311.669  Hydrophilic surface: 219.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.