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


PUBCHEM-ZINC00239943

 MMsINC code: MMs02644409
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S1\C(=N\C(=O)c2ccc(OCC)cc2)\N(C)C(C)=C1C(OCC)=O
InChI:   InChI=1/C17H20N2O4S/c1-5-22-13-9-7-12(8-10-13)15(20)18-17-19(4)11(3)14(24-17)16(21)23-6-2/h7-10H,5-6H2,1-4H3/b18-17+

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)=102.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -4.26532  SlogP: 3.0547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822151  Sterimol/B1: 2.56486  Sterimol/B2: 3.44594  Sterimol/B3: 4.75326
  Sterimol/B4: 8.27712  Sterimol/L: 18.0543 
 
 Surface and Volume Properties
  Accessible surface: 616.928  Positive charged surface: 385.6  Negative charged surface: 231.328  Volume: 325.75
  Hydrophobic surface: 433.118  Hydrophilic surface: 183.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.