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PUBCHEM-ZINC01167241

 MMsINC code: MMs02781857
Type: Neutral
Formula: C17H19NO4S
SMILES:   S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C17H19NO4S/c1-4-22-15(19)10-18-16(20)14(23-17(18)21)9-12-5-7-13(8-6-12)11(2)3/h5-9,11H,4,10H2,1-3H3/b14-9-

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Potential Energy
Epot(MMFF94)=59.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -5.22441  SlogP: 3.4094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410104  Sterimol/B1: 3.24879  Sterimol/B2: 4.27359  Sterimol/B3: 4.44145
  Sterimol/B4: 4.64044  Sterimol/L: 19.5882 
 
 Surface and Volume Properties
  Accessible surface: 593.891  Positive charged surface: 355.124  Negative charged surface: 238.767  Volume: 311.875
  Hydrophobic surface: 380.073  Hydrophilic surface: 213.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.