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ENAMINE-ZINC06009599

 MMsINC code: MMs01649733
Type: Neutral
Formula: C12H13NO6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OC1CCOC1=O)=O)C
InChI:   InChI=1/C12H13NO6S/c1-20(16,17)13-9-4-2-3-8(7-9)11(14)19-10-5-6-18-12(10)15/h2-4,7,10,13H,5-6H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -2.36337  SlogP: 0.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709862  Sterimol/B1: 2.13141  Sterimol/B2: 2.6108  Sterimol/B3: 5.51865
  Sterimol/B4: 5.61353  Sterimol/L: 15.736 
 
 Surface and Volume Properties
  Accessible surface: 500.706  Positive charged surface: 282.389  Negative charged surface: 218.317  Volume: 247.125
  Hydrophobic surface: 314.575  Hydrophilic surface: 186.131
 
 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.