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


CHEMBLOCK-ZINC04628949

 MMsINC code: MMs00566821
Type: Neutral
Formula: C13H19NO5S2
SMILES:   S(=O)(=O)(N(CC)C1CCS(=O)(=O)C1)c1ccc(OC)cc1
InChI:   InChI=1/C13H19NO5S2/c1-3-14(11-8-9-20(15,16)10-11)21(17,18)13-6-4-12(19-2)5-7-13/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1

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)=54.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.429 g/mol  logS: -2.13781  SlogP: 0.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149978  Sterimol/B1: 2.50308  Sterimol/B2: 2.50631  Sterimol/B3: 6.01653
  Sterimol/B4: 6.25226  Sterimol/L: 15.5159 
 
 Surface and Volume Properties
  Accessible surface: 511.713  Positive charged surface: 293.557  Negative charged surface: 218.156  Volume: 282.25
  Hydrophobic surface: 351.724  Hydrophilic surface: 159.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.