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PUBCHEM-ZINC04548215

 MMsINC code: MMs03132113
Type: Neutral
Formula: C16H17NO4S
SMILES:   S1\C(=C/c2ccccc2C)\C(=O)N(C(C(OCC)=O)C)C1=O
InChI:   InChI=1/C16H17NO4S/c1-4-21-15(19)11(3)17-14(18)13(22-16(17)20)9-12-8-6-5-7-10(12)2/h5-9,11H,4H2,1-3H3/b13-9+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.52118  SlogP: 2.98292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648098  Sterimol/B1: 3.4849  Sterimol/B2: 3.75504  Sterimol/B3: 3.88059
  Sterimol/B4: 6.44046  Sterimol/L: 16.0071 
 
 Surface and Volume Properties
  Accessible surface: 566.243  Positive charged surface: 324.589  Negative charged surface: 241.654  Volume: 295.375
  Hydrophobic surface: 405.135  Hydrophilic surface: 161.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.