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CHEMDIV-ZINC00137368

 MMsINC code: MMs00834406
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H15NO6S/c1-7(2)10(12(16)17)13-20(18,19)9-5-3-4-8(6-9)11(14)15/h3-7,10,13H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -1.91885  SlogP: 0.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184011  Sterimol/B1: 2.88887  Sterimol/B2: 4.11824  Sterimol/B3: 4.16871
  Sterimol/B4: 6.84105  Sterimol/L: 12.4712 
 
 Surface and Volume Properties
  Accessible surface: 488.433  Positive charged surface: 270.186  Negative charged surface: 218.247  Volume: 253.625
  Hydrophobic surface: 217.143  Hydrophilic surface: 271.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00834407
CHEMDIV-ZINC00137368