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ASINEX-ZINC00258189

 MMsINC code: MMs00101152
Type: Neutral
Formula: C15H15NO5S
SMILES:   s1cccc1CC(=O)Nc1cc(OC)c(OC)cc1C(O)=O
InChI:   InChI=1/C15H15NO5S/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)6-9-4-3-5-22-9/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=89.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -3.29317  SlogP: 2.64467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543743  Sterimol/B1: 2.89022  Sterimol/B2: 4.14882  Sterimol/B3: 5.56799
  Sterimol/B4: 6.29333  Sterimol/L: 16.0133 
 
 Surface and Volume Properties
  Accessible surface: 556.572  Positive charged surface: 366.835  Negative charged surface: 189.737  Volume: 284.75
  Hydrophobic surface: 426.561  Hydrophilic surface: 130.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00101153
ASINEX-ZINC00258189