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PUBCHEM-ZINC02628937

MMsINC code: MMs02907914

Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)nc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C14H14N2O5S/c1-20-13-8-7-10(9-15-13)16-22(18,19)12-6-4-3-5-11(12)14(17)21-2/h3-9,16H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -2.53195  SlogP: 1.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211628  Sterimol/B1: 2.72141  Sterimol/B2: 4.84455  Sterimol/B3: 5.63469
  Sterimol/B4: 6.29519  Sterimol/L: 13.7593 
 
 Surface and Volume Properties
  Accessible surface: 527.695  Positive charged surface: 348.143  Negative charged surface: 179.552  Volume: 275.125
  Hydrophobic surface: 412.411  Hydrophilic surface: 115.284
 
 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

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Ions/Tautomers related molecules: no related molecules available.