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KEYORGANICS-ZINC04040214

 MMsINC code: MMs02118078
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(NC(C(OC)=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO5S/c1-8(11(13)17-3)12-18(14,15)10-6-4-9(16-2)5-7-10/h4-8,12H,1-3H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=36.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -2.00862  SlogP: 0.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777983  Sterimol/B1: 2.47774  Sterimol/B2: 3.2342  Sterimol/B3: 4.96731
  Sterimol/B4: 6.04968  Sterimol/L: 14.805 
 
 Surface and Volume Properties
  Accessible surface: 477.302  Positive charged surface: 314.582  Negative charged surface: 162.72  Volume: 238.375
  Hydrophobic surface: 334.723  Hydrophilic surface: 142.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.