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PUBCHEM-ZINC01147145

MMsINC code: MMs02779116

Type: Neutral
Formula: C15H15NO4S
SMILES:   S1\C(=C\c2cc(ccc2)C)\C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C15H15NO4S/c1-3-20-13(17)9-16-14(18)12(21-15(16)19)8-11-6-4-5-10(2)7-11/h4-8H,3,9H2,1-2H3/b12-8-

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Potential Energy
Epot(MMFF94)=52.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -4.19397  SlogP: 2.59442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338603  Sterimol/B1: 2.75075  Sterimol/B2: 4.03466  Sterimol/B3: 4.32156
  Sterimol/B4: 4.7698  Sterimol/L: 17.5299 
 
 Surface and Volume Properties
  Accessible surface: 550.152  Positive charged surface: 313.625  Negative charged surface: 236.527  Volume: 277.625
  Hydrophobic surface: 381.085  Hydrophilic surface: 169.067
 
 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.