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ENAMINE-ZINC04204328

 MMsINC code: MMs01533297
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C12H17NO4S/c1-9(2)10-3-5-11(6-4-10)18(16,17)13-8-7-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=3.70285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.60498  SlogP: 1.563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863719  Sterimol/B1: 3.08942  Sterimol/B2: 4.10021  Sterimol/B3: 4.28557
  Sterimol/B4: 5.65482  Sterimol/L: 14.6671 
 
 Surface and Volume Properties
  Accessible surface: 500.857  Positive charged surface: 294.058  Negative charged surface: 206.799  Volume: 246.125
  Hydrophobic surface: 278.06  Hydrophilic surface: 222.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01533298
ENAMINE-ZINC04204328