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AURORAFEINCHEMIE-ZINC00343940

 MMsINC code: MMs00446554
Type: Neutral
Formula: C14H17NO4S
SMILES:   S(=O)(=O)(C(C)(C)C)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C14H17NO4S/c1-14(2,3)20(18,19)12-11(16)9-7-5-6-8-10(9)15(4)13(12)17/h5-8,16H,1-4H3

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Potential Energy
Epot(MMFF94)=71.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -2.94163  SlogP: 2.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962456  Sterimol/B1: 2.38041  Sterimol/B2: 3.38507  Sterimol/B3: 5.27034
  Sterimol/B4: 6.07797  Sterimol/L: 13.4834 
 
 Surface and Volume Properties
  Accessible surface: 466.994  Positive charged surface: 283.003  Negative charged surface: 183.991  Volume: 261.5
  Hydrophobic surface: 328.983  Hydrophilic surface: 138.011
 
 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.