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ASINEX-ZINC00227483

 MMsINC code: MMs00094610
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H15NO3S/c1-8-4-6-11(7-5-8)13(17)16-14-12(15(18)19)9(2)10(3)20-14/h4-7H,1-3H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=70.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.23706  SlogP: 3.62386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013598  Sterimol/B1: 2.78596  Sterimol/B2: 2.9543  Sterimol/B3: 4.76779
  Sterimol/B4: 4.83742  Sterimol/L: 15.7753 
 
 Surface and Volume Properties
  Accessible surface: 521.832  Positive charged surface: 272.817  Negative charged surface: 249.015  Volume: 266.75
  Hydrophobic surface: 405.011  Hydrophilic surface: 116.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00094611
ASINEX-ZINC00227483