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PUBCHEM-ZINC05592385

 MMsINC code: MMs03316472
Type: Neutral
Formula: C13H13NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cccc(OC)c1OC
InChI:   InChI=1/C13H13NO4S/c1-7-11(13(15)16)19-12(14-7)8-5-4-6-9(17-2)10(8)18-3/h4-6H,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -3.47664  SlogP: 2.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238069  Sterimol/B1: 2.71643  Sterimol/B2: 2.76866  Sterimol/B3: 3.00663
  Sterimol/B4: 6.66806  Sterimol/L: 14.4923 
 
 Surface and Volume Properties
  Accessible surface: 483.146  Positive charged surface: 330.913  Negative charged surface: 152.234  Volume: 245.625
  Hydrophobic surface: 367.956  Hydrophilic surface: 115.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules


MMs03316473
PUBCHEM-ZINC05592385