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PUBCHEM-ZINC05420553

 MMsINC code: MMs03263882
Type: Neutral
Formula: C8H11NO4S
SMILES:   S(=O)(=O)(CCO)c1cc(N)c(O)cc1
InChI:   InChI=1/C8H11NO4S/c9-7-5-6(1-2-8(7)11)14(12,13)4-3-10/h1-2,5,10-11H,3-4,9H2

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Potential Energy
Epot(MMFF94)=38.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.245 g/mol  logS: -0.68196  SlogP: -0.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068786  Sterimol/B1: 2.56832  Sterimol/B2: 3.29105  Sterimol/B3: 3.44368
  Sterimol/B4: 5.59667  Sterimol/L: 12.9906 
 
 Surface and Volume Properties
  Accessible surface: 397.096  Positive charged surface: 241.827  Negative charged surface: 155.269  Volume: 181.875
  Hydrophobic surface: 183.466  Hydrophilic surface: 213.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.