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PUBCHEM-ZINC00227506

 MMsINC code: MMs02642541
Type: Neutral
Formula: C14H15NO4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2c(cc(O)cc2)cc1
InChI:   InChI=1/C14H15NO4S/c16-13-3-1-12-10-14(4-2-11(12)9-13)20(17,18)15-5-7-19-8-6-15/h1-4,9-10,16H,5-8H2

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Potential Energy
Epot(MMFF94)=59.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.10585  SlogP: 1.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631456  Sterimol/B1: 2.47492  Sterimol/B2: 3.21533  Sterimol/B3: 3.89234
  Sterimol/B4: 5.98792  Sterimol/L: 14.6404 
 
 Surface and Volume Properties
  Accessible surface: 488.908  Positive charged surface: 303.05  Negative charged surface: 174.787  Volume: 256.125
  Hydrophobic surface: 369.258  Hydrophilic surface: 119.65
 
 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.