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NCID-ZINC01760555

 MMsINC code: MMs02367039
Type: Neutral
Formula: C10H11NO6S
SMILES:   S(=O)(=O)(N(C)C)c1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=21.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.265 g/mol  logS: -1.23724  SlogP: 0.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093144  Sterimol/B1: 2.5596  Sterimol/B2: 4.01338  Sterimol/B3: 4.41243
  Sterimol/B4: 6.55168  Sterimol/L: 11.2433 
 
 Surface and Volume Properties
  Accessible surface: 452.26  Positive charged surface: 275.609  Negative charged surface: 176.651  Volume: 219.875
  Hydrophobic surface: 203.954  Hydrophilic surface: 248.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02367040
NCID-ZINC01760555