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IFLAB-ZINC04371787

 MMsINC code: MMs02048663
Type: Neutral
Formula: C18H17NO5S2
SMILES:   s1c2c(cccc2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1C(OCC)=O
InChI:   InChI=1/C18H17NO5S2/c1-3-24-18(20)16-17(14-6-4-5-7-15(14)25-16)26(21,22)19-12-8-10-13(23-2)11-9-12/h4-11,19H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.468 g/mol  logS: -5.45939  SlogP: 3.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185044  Sterimol/B1: 2.83439  Sterimol/B2: 4.77572  Sterimol/B3: 6.24818
  Sterimol/B4: 7.21575  Sterimol/L: 15.7314 
 
 Surface and Volume Properties
  Accessible surface: 599.183  Positive charged surface: 353.888  Negative charged surface: 242.383  Volume: 334.875
  Hydrophobic surface: 479.858  Hydrophilic surface: 119.325
 
 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.