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


PUBCHEM-ZINC06381239

 MMsINC code: MMs03695545
Type: Neutral
Formula: C13H15NO4S2
SMILES:   s1cccc1S(=O)(=O)NCc1cc(OC)ccc1OC
InChI:   InChI=1/C13H15NO4S2/c1-17-11-5-6-12(18-2)10(8-11)9-14-20(15,16)13-4-3-7-19-13/h3-8,14H,9H2,1-2H3

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)=44.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.398 g/mol  logS: -3.05653  SlogP: 2.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065544  Sterimol/B1: 3.59723  Sterimol/B2: 3.77315  Sterimol/B3: 4.42585
  Sterimol/B4: 6.43637  Sterimol/L: 15.5126 
 
 Surface and Volume Properties
  Accessible surface: 530.528  Positive charged surface: 318.569  Negative charged surface: 211.959  Volume: 271.125
  Hydrophobic surface: 435.405  Hydrophilic surface: 95.123
 
 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.