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ACROSORGANICS-ZINC00394847

 MMsINC code: MMs00007441
Type: Neutral
Formula: C11H9NO5S
SMILES:   S(=O)(=O)(N)c1cc(C(O)=O)c(O)c2c1cccc2
InChI:   InChI=1/C11H9NO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)(H2,12,16,17)

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Potential Energy
Epot(MMFF94)=35.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.261 g/mol  logS: -3.09682  SlogP: 0.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581263  Sterimol/B1: 3.09731  Sterimol/B2: 3.29201  Sterimol/B3: 3.60216
  Sterimol/B4: 6.94775  Sterimol/L: 11.6499 
 
 Surface and Volume Properties
  Accessible surface: 423.461  Positive charged surface: 212.811  Negative charged surface: 200.435  Volume: 210.75
  Hydrophobic surface: 173.803  Hydrophilic surface: 249.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00007442
ACROSORGANICS-ZINC00394847