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PUBCHEM-ZINC02047015

 MMsINC code: MMs02865226
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-/m0/s1

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Potential Energy
Epot(MMFF94)=105.754 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: 0.0747496  Sterimol/B1: 3.12211  Sterimol/B2: 3.59959  Sterimol/B3: 4.13748
  Sterimol/B4: 5.62095  Sterimol/L: 18.6991 
 
 Surface and Volume Properties
  Accessible surface: 600.628  Positive charged surface: 372.199  Negative charged surface: 228.429  Volume: 348.875
  Hydrophobic surface: 431.925  Hydrophilic surface: 168.703
 
 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.