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PUBCHEM-ZINC05471421

 MMsINC code: MMs03279199
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1ccc(cc1)CC
InChI:   InChI=1/C11H15NO4S/c1-3-9-4-6-10(7-5-9)17(15,16)12-8(2)11(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.53505  SlogP: 1.00037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922241  Sterimol/B1: 3.41655  Sterimol/B2: 3.62772  Sterimol/B3: 3.6775
  Sterimol/B4: 5.27278  Sterimol/L: 14.57 
 
 Surface and Volume Properties
  Accessible surface: 454.585  Positive charged surface: 254.936  Negative charged surface: 199.649  Volume: 229.5
  Hydrophobic surface: 244.617  Hydrophilic surface: 209.968
 
 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


MMs03279200
PUBCHEM-ZINC05471421