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PUBCHEM-ZINC00981702

 MMsINC code: MMs02748595
Type: Neutral
Formula: C16H17NO4S
SMILES:   S1\C(=C/c2ccc(cc2)CC)\C(=O)N(C(C(OC)=O)C)C1=O
InChI:   InChI=1/C16H17NO4S/c1-4-11-5-7-12(8-6-11)9-13-14(18)17(16(20)22-13)10(2)15(19)21-3/h5-10H,4H2,1-3H3/b13-9-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=66.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.70919  SlogP: 2.84677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460328  Sterimol/B1: 2.70543  Sterimol/B2: 2.82835  Sterimol/B3: 4.20155
  Sterimol/B4: 5.52752  Sterimol/L: 18.1187 
 
 Surface and Volume Properties
  Accessible surface: 558.012  Positive charged surface: 338.531  Negative charged surface: 219.482  Volume: 293.125
  Hydrophobic surface: 391.883  Hydrophilic surface: 166.129
 
 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.