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


PUBCHEM-ZINC01012919

 MMsINC code: MMs02756707
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)N2CCOCC2)C1=O
InChI:   InChI=1/C14H14N2O4S2/c17-12(15-3-5-20-6-4-15)9-16-13(18)11(22-14(16)19)8-10-2-1-7-21-10/h1-2,7-8H,3-6,9H2/b11-8-

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)=66.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -3.1494  SlogP: 1.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061392  Sterimol/B1: 3.27466  Sterimol/B2: 3.33232  Sterimol/B3: 3.6289
  Sterimol/B4: 4.80743  Sterimol/L: 17.2758 
 
 Surface and Volume Properties
  Accessible surface: 537.352  Positive charged surface: 309.415  Negative charged surface: 227.937  Volume: 284.5
  Hydrophobic surface: 390.782  Hydrophilic surface: 146.57
 
 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.