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ASINEX-ZINC00808056

 MMsINC code: MMs00173797
Type: Tautomer
Formula: C19H17NO5S
SMILES:   s1cccc1C1N(C(=O)C(O)=C1C(=O)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H17NO5S/c1-3-25-19(24)12-6-8-13(9-7-12)20-16(14-5-4-10-26-14)15(11(2)21)17(22)18(20)23/h4-10,16,22H,3H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -4.44153  SlogP: 3.5093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612033  Sterimol/B1: 2.73374  Sterimol/B2: 4.22578  Sterimol/B3: 5.25332
  Sterimol/B4: 6.66539  Sterimol/L: 17.14 
 
 Surface and Volume Properties
  Accessible surface: 588.835  Positive charged surface: 330.267  Negative charged surface: 258.568  Volume: 330.75
  Hydrophobic surface: 417.24  Hydrophilic surface: 171.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00173796
ASINEX-ZINC00808056