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PUBCHEM-ZINC06581521

 MMsINC code: MMs03807659
Type: Neutral
Formula: C19H23NO6S
SMILES:   S(=O)(=O)(C1(CCOCC1)CC(O)NO)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C19H23NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,18,20-22H,10-14H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=112.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.46 g/mol  logS: -3.37801  SlogP: 2.4891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746821  Sterimol/B1: 3.92924  Sterimol/B2: 4.1891  Sterimol/B3: 4.22618
  Sterimol/B4: 6.44327  Sterimol/L: 17.6137 
 
 Surface and Volume Properties
  Accessible surface: 606.131  Positive charged surface: 366.203  Negative charged surface: 239.928  Volume: 346.875
  Hydrophobic surface: 432.703  Hydrophilic surface: 173.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.