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NCID-ZINC01760459

 MMsINC code: MMs02366970
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NCC(O)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C10H13NO5S/c1-7(12)6-11-17(15,16)9-4-2-3-8(5-9)10(13)14/h2-5,7,11-12H,6H2,1H3,(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.31693  SlogP: 0.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136748  Sterimol/B1: 2.93696  Sterimol/B2: 3.17077  Sterimol/B3: 4.74733
  Sterimol/B4: 6.63952  Sterimol/L: 12.4036 
 
 Surface and Volume Properties
  Accessible surface: 452.186  Positive charged surface: 250.223  Negative charged surface: 201.963  Volume: 218.25
  Hydrophobic surface: 210.225  Hydrophilic surface: 241.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02366971
NCID-ZINC01760459