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ACROSORGANICS-ZINC02566280

 MMsINC code: MMs00014431
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(=O)(=O)(NC(CCC(O)=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=11.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -1.77215  SlogP: 0.59132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796109  Sterimol/B1: 3.38129  Sterimol/B2: 3.41954  Sterimol/B3: 3.91918
  Sterimol/B4: 5.62824  Sterimol/L: 16.0027 
 
 Surface and Volume Properties
  Accessible surface: 497.908  Positive charged surface: 278.235  Negative charged surface: 219.673  Volume: 253.5
  Hydrophobic surface: 257.013  Hydrophilic surface: 240.895
 
 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


MMs00014432
ACROSORGANICS-ZINC02566280