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PUBCHEM-ZINC01008620

 MMsINC code: MMs02755762
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)=55.3182 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: 0.0448833  Sterimol/B1: 2.29042  Sterimol/B2: 3.84435  Sterimol/B3: 5.01233
  Sterimol/B4: 5.15422  Sterimol/L: 17.2619 
 
 Surface and Volume Properties
  Accessible surface: 561.025  Positive charged surface: 315.218  Negative charged surface: 245.807  Volume: 285.125
  Hydrophobic surface: 325.739  Hydrophilic surface: 235.286
 
 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.