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


CHEMDIV-ZINC02503392

 MMsINC code: MMs00883046
Type: Neutral
Formula: C16H16N2O4S2
SMILES:   s1c(NC2=NS(=O)(=O)c3c2cccc3)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C16H16N2O4S2/c1-3-10-9-12(16(19)22-4-2)15(23-10)17-14-11-7-5-6-8-13(11)24(20,21)18-14/h5-9H,3-4H2,1-2H3,(H,17,18)

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)=51.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -5.0402  SlogP: 3.04817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270302  Sterimol/B1: 2.04775  Sterimol/B2: 2.37309  Sterimol/B3: 4.15157
  Sterimol/B4: 10.2299  Sterimol/L: 15.1629 
 
 Surface and Volume Properties
  Accessible surface: 598.462  Positive charged surface: 338.739  Negative charged surface: 259.723  Volume: 311.125
  Hydrophobic surface: 424.752  Hydrophilic surface: 173.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.