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ASINEX-ZINC05043683

 MMsINC code: MMs00439830
Type: Neutral
Formula: C15H17NO5S
SMILES:   S(=O)(=O)(N(CC)CC)c1c2cc(O)c(cc2ccc1)C(O)=O
InChI:   InChI=1/C15H17NO5S/c1-3-16(4-2)22(20,21)14-7-5-6-10-8-12(15(18)19)13(17)9-11(10)14/h5-9,17H,3-4H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=65.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.369 g/mol  logS: -3.43819  SlogP: 2.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945075  Sterimol/B1: 2.3825  Sterimol/B2: 2.56621  Sterimol/B3: 5.19375
  Sterimol/B4: 8.21266  Sterimol/L: 14.5142 
 
 Surface and Volume Properties
  Accessible surface: 497.598  Positive charged surface: 280.086  Negative charged surface: 209.133  Volume: 283.625
  Hydrophobic surface: 284.333  Hydrophilic surface: 213.265
 
 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


MMs00439831
ASINEX-ZINC05043683