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ASINEX-ZINC00874546

 MMsINC code: MMs00203193
Type: Neutral
Formula: C12H17NO5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C12H17NO5S/c1-8(2)11(12(14)15)13-19(16,17)10-6-4-9(18-3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=39.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.336 g/mol  logS: -1.99983  SlogP: 1.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202323  Sterimol/B1: 2.30593  Sterimol/B2: 3.56847  Sterimol/B3: 5.78979
  Sterimol/B4: 6.05066  Sterimol/L: 13.0691 
 
 Surface and Volume Properties
  Accessible surface: 476.693  Positive charged surface: 297.112  Negative charged surface: 179.58  Volume: 255.25
  Hydrophobic surface: 282.644  Hydrophilic surface: 194.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00203194
ASINEX-ZINC00874546