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


CHEMBLOCK-ZINC01059436

 MMsINC code: MMs00511653
Type: Neutral
Formula: C13H13NO5S2
SMILES:   S(=O)(=O)(N(S(=O)(=O)c1ccccc1)OC)c1ccccc1
InChI:   InChI=1/C13H13NO5S2/c1-19-14(20(15,16)12-8-4-2-5-9-12)21(17,18)13-10-6-3-7-11-13/h2-11H,1H3

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)=51.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.381 g/mol  logS: -3.70102  SlogP: 1.6276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792145  Sterimol/B1: 2.5533  Sterimol/B2: 3.60457  Sterimol/B3: 4.47123
  Sterimol/B4: 7.14037  Sterimol/L: 14.7597 
 
 Surface and Volume Properties
  Accessible surface: 496.142  Positive charged surface: 247.914  Negative charged surface: 248.228  Volume: 268.75
  Hydrophobic surface: 408.978  Hydrophilic surface: 87.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.