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NCID-ZINC01760558

 MMsINC code: MMs02367045
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(=O)(=O)(NCCCC)c1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C12H15NO6S/c1-2-3-4-13-20(18,19)10-6-8(11(14)15)5-9(7-10)12(16)17/h5-7,13H,2-4H2,1H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=3.87125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -2.20586  SlogP: 1.1614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128169  Sterimol/B1: 2.44712  Sterimol/B2: 5.0911  Sterimol/B3: 5.17968
  Sterimol/B4: 6.018  Sterimol/L: 14.5068 
 
 Surface and Volume Properties
  Accessible surface: 518.919  Positive charged surface: 300.517  Negative charged surface: 218.402  Volume: 253.5
  Hydrophobic surface: 219.938  Hydrophilic surface: 298.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02367046
NCID-ZINC01760558