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


PUBCHEM-ZINC05485359

 MMsINC code: MMs03283027
Type: Neutral
Formula: C16H20N2O4S2
SMILES:   S(=O)(=O)(NCCCCNS(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H20N2O4S2/c19-23(20,15-9-3-1-4-10-15)17-13-7-8-14-18-24(21,22)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2

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)=4.02235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.478 g/mol  logS: -3.25872  SlogP: 1.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959253  Sterimol/B1: 2.49877  Sterimol/B2: 3.38973  Sterimol/B3: 5.58027
  Sterimol/B4: 6.25111  Sterimol/L: 16.849 
 
 Surface and Volume Properties
  Accessible surface: 623.69  Positive charged surface: 329.022  Negative charged surface: 294.667  Volume: 323.625
  Hydrophobic surface: 458.957  Hydrophilic surface: 164.733
 
 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.