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PUBCHEM-ZINC04667240

 MMsINC code: MMs03150401
Type: Neutral
Formula: C13H15NO4S2
SMILES:   s1cccc1CNS(=O)(=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C13H15NO4S2/c1-17-10-5-6-12(18-2)13(8-10)20(15,16)14-9-11-4-3-7-19-11/h3-8,14H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.398 g/mol  logS: -2.89819  SlogP: 2.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124025  Sterimol/B1: 3.00748  Sterimol/B2: 3.30501  Sterimol/B3: 5.86043
  Sterimol/B4: 5.94497  Sterimol/L: 16.147 
 
 Surface and Volume Properties
  Accessible surface: 520.355  Positive charged surface: 296.692  Negative charged surface: 223.663  Volume: 271
  Hydrophobic surface: 427.279  Hydrophilic surface: 93.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.