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PUBCHEM-ZINC03025623

 MMsINC code: MMs02981979
Type: Neutral
Formula: C17H19NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C17H19NO6S/c1-23-13-5-3-12(4-6-13)16(11-17(19)20)18-25(21,22)15-9-7-14(24-2)8-10-15/h3-10,16,18H,11H2,1-2H3,(H,19,20)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.406 g/mol  logS: -2.96928  SlogP: 2.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223817  Sterimol/B1: 2.31628  Sterimol/B2: 4.5838  Sterimol/B3: 5.09487
  Sterimol/B4: 8.67669  Sterimol/L: 14.836 
 
 Surface and Volume Properties
  Accessible surface: 588.788  Positive charged surface: 378.788  Negative charged surface: 210  Volume: 325.375
  Hydrophobic surface: 417.339  Hydrophilic surface: 171.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02981980
PUBCHEM-ZINC03025623