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PUBCHEM-ZINC04648646

 MMsINC code: MMs03145611
Type: Neutral
Formula: C15H15NO5S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(CC(OC(C)C)=O)C1=O
InChI:   InChI=1/C15H15NO5S/c1-9(2)21-13(18)8-16-14(19)12(22-15(16)20)7-10-4-3-5-11(17)6-10/h3-7,9,17H,8H2,1-2H3/b12-7+

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Potential Energy
Epot(MMFF94)=45.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -3.68531  SlogP: 2.3801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539877  Sterimol/B1: 2.24391  Sterimol/B2: 4.31629  Sterimol/B3: 4.82036
  Sterimol/B4: 5.8262  Sterimol/L: 15.0555 
 
 Surface and Volume Properties
  Accessible surface: 550.172  Positive charged surface: 306.525  Negative charged surface: 243.648  Volume: 284.5
  Hydrophobic surface: 320.528  Hydrophilic surface: 229.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.