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NCID-ZINC01644021

 MMsINC code: MMs02285250
Type: Neutral
Formula: C7H6O5S
SMILES:   S(O)(=O)(=O)C=1C=CC(=O)C(O)=CC=1
InChI:   InChI=1/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=49.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.186 g/mol  logS: -1.34837  SlogP: -0.2268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390179  Sterimol/B1: 2.72512  Sterimol/B2: 2.936  Sterimol/B3: 2.95318
  Sterimol/B4: 5.47683  Sterimol/L: 10.9387 
 
 Surface and Volume Properties
  Accessible surface: 339.758  Positive charged surface: 143.93  Negative charged surface: 195.827  Volume: 151.125
  Hydrophobic surface: 139.519  Hydrophilic surface: 200.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02285251
NCID-ZINC01644021