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ENAMINE-ZINC02733883

 MMsINC code: MMs01287043
Type: Neutral
Formula: C18H19NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H19NO6S/c1-3-24-17(20)13-5-9-15(10-6-13)19-26(22,23)16-11-7-14(8-12-16)18(21)25-4-2/h5-12,19H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=62.2681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.417 g/mol  logS: -4.4646  SlogP: 2.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855262  Sterimol/B1: 2.32702  Sterimol/B2: 2.82173  Sterimol/B3: 5.42662
  Sterimol/B4: 9.17693  Sterimol/L: 17.9835 
 
 Surface and Volume Properties
  Accessible surface: 645.159  Positive charged surface: 392.265  Negative charged surface: 252.894  Volume: 338.125
  Hydrophobic surface: 441.074  Hydrophilic surface: 204.085
 
 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.