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PUBCHEM-ZINC01024083

 MMsINC code: MMs02759477
Type: Neutral
Formula: C17H17NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C(OC)=O)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H17NO6S/c1-11-4-7-13(8-5-11)25(21,22)18-15-9-6-12(16(19)23-2)10-14(15)17(20)24-3/h4-10,18H,1-3H3

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Potential Energy
Epot(MMFF94)=73.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.39 g/mol  logS: -4.2841  SlogP: 2.36902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258963  Sterimol/B1: 2.24611  Sterimol/B2: 2.53173  Sterimol/B3: 7.3608
  Sterimol/B4: 9.47041  Sterimol/L: 14.1561 
 
 Surface and Volume Properties
  Accessible surface: 595.531  Positive charged surface: 383.431  Negative charged surface: 212.101  Volume: 318.125
  Hydrophobic surface: 454.964  Hydrophilic surface: 140.567
 
 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.