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ENAMINE-ZINC01926279

 MMsINC code: MMs01245855
Type: Neutral
Formula: C11H13NO5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C11H13NO5S/c13-10-4-3-8(7-9(10)11(14)15)18(16,17)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=31.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -1.45827  SlogP: 0.8749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137733  Sterimol/B1: 2.63139  Sterimol/B2: 3.95931  Sterimol/B3: 3.987
  Sterimol/B4: 6.60005  Sterimol/L: 12.3225 
 
 Surface and Volume Properties
  Accessible surface: 452.394  Positive charged surface: 282.695  Negative charged surface: 169.699  Volume: 227.375
  Hydrophobic surface: 261.738  Hydrophilic surface: 190.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01245856
ENAMINE-ZINC01926279