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AURORAFEINCHEMIE-ZINC00344184

 MMsINC code: MMs00446647
Type: Neutral
Formula: C14H17NO2S
SMILES:   S(C(C)(C)C)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C14H17NO2S/c1-14(2,3)18-12-11(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)=75.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -3.82234  SlogP: 3.4213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756901  Sterimol/B1: 2.73914  Sterimol/B2: 3.59531  Sterimol/B3: 4.34979
  Sterimol/B4: 5.87991  Sterimol/L: 13.4045 
 
 Surface and Volume Properties
  Accessible surface: 458.216  Positive charged surface: 288.124  Negative charged surface: 170.092  Volume: 252.5
  Hydrophobic surface: 337.761  Hydrophilic surface: 120.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.