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PUBCHEM-ZINC05462994

 MMsINC code: MMs03276904
Type: Neutral
Formula: C19H23NO4S
SMILES:   S1\C(=C\c2ccc(cc2)C(C)(C)C)\C(=O)N(CC(OC(C)C)=O)C1=O
InChI:   InChI=1/C19H23NO4S/c1-12(2)24-16(21)11-20-17(22)15(25-18(20)23)10-13-6-8-14(9-7-13)19(3,4)5/h6-10,12H,11H2,1-5H3/b15-10-

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Potential Energy
Epot(MMFF94)=79.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -6.06684  SlogP: 3.972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387128  Sterimol/B1: 3.08777  Sterimol/B2: 4.24469  Sterimol/B3: 4.58201
  Sterimol/B4: 4.76373  Sterimol/L: 19.7458 
 
 Surface and Volume Properties
  Accessible surface: 636.248  Positive charged surface: 373.511  Negative charged surface: 262.736  Volume: 345.25
  Hydrophobic surface: 401.145  Hydrophilic surface: 235.103
 
 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.