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NCID-ZINC04758528

 MMsINC code: MMs02400795
Type: Neutral
Formula: C7H6O5S
SMILES:   S(O)(=O)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C7H6O5S/c8-6-2-1-4(13(11)12)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=45.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.186 g/mol  logS: -1.19188  SlogP: 0.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322725  Sterimol/B1: 2.37627  Sterimol/B2: 3.23622  Sterimol/B3: 3.31813
  Sterimol/B4: 5.06581  Sterimol/L: 11.1621 
 
 Surface and Volume Properties
  Accessible surface: 353.679  Positive charged surface: 199.941  Negative charged surface: 153.738  Volume: 155.25
  Hydrophobic surface: 111.661  Hydrophilic surface: 242.018
 
 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


MMs02400796
NCID-ZINC04758528