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ASINEX-ZINC00186516

 MMsINC code: MMs00087661
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=21.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.77812  SlogP: 1.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144471  Sterimol/B1: 2.93578  Sterimol/B2: 4.03682  Sterimol/B3: 4.59082
  Sterimol/B4: 4.91208  Sterimol/L: 13.7617 
 
 Surface and Volume Properties
  Accessible surface: 467.765  Positive charged surface: 270.855  Negative charged surface: 196.91  Volume: 248
  Hydrophobic surface: 289.696  Hydrophilic surface: 178.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00087662
ASINEX-ZINC00186516