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PUBCHEM-ZINC00349265

 MMsINC code: MMs02660951
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO4S/c1-3-21-16(18)13-5-4-6-14(11-13)17-22(19,20)15-9-7-12(2)8-10-15/h4-11,17H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=48.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.22958  SlogP: 2.97252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125912  Sterimol/B1: 3.85014  Sterimol/B2: 3.93718  Sterimol/B3: 4.01064
  Sterimol/B4: 6.39712  Sterimol/L: 14.8625 
 
 Surface and Volume Properties
  Accessible surface: 559.943  Positive charged surface: 321.171  Negative charged surface: 238.772  Volume: 290.875
  Hydrophobic surface: 420.338  Hydrophilic surface: 139.605
 
 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.