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PUBCHEM-ZINC02671167

 MMsINC code: MMs02908880
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C12H15NO6S/c1-8-4-5-9(12(16)17)7-10(8)20(18,19)13-6-2-3-11(14)15/h4-5,7,13H,2-3,6H2,1H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=11.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -1.43226  SlogP: 0.83632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12725  Sterimol/B1: 2.13414  Sterimol/B2: 3.0213  Sterimol/B3: 5.3526
  Sterimol/B4: 7.40724  Sterimol/L: 14.8904 
 
 Surface and Volume Properties
  Accessible surface: 509.39  Positive charged surface: 284.272  Negative charged surface: 225.118  Volume: 255
  Hydrophobic surface: 240.061  Hydrophilic surface: 269.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02908881
PUBCHEM-ZINC02671167