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PUBCHEM-ZINC06092724

 MMsINC code: MMs03538882
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(O)(=O)(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C7H7NO5S/c9-7(10)5-1-3-6(4-2-5)8-14(11,12)13/h1-4,8H,(H,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=-3.91835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -1.10164  SlogP: 0.0338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335155  Sterimol/B1: 2.53686  Sterimol/B2: 2.73587  Sterimol/B3: 3.47165
  Sterimol/B4: 4.87437  Sterimol/L: 12.436 
 
 Surface and Volume Properties
  Accessible surface: 368.767  Positive charged surface: 175.466  Negative charged surface: 193.301  Volume: 162.25
  Hydrophobic surface: 130.173  Hydrophilic surface: 238.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03538883
PUBCHEM-ZINC06092724