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ASINEX-ZINC04996495

 MMsINC code: MMs00426813
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S(=O)(=O)(NC(CCC)C(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H18N2O5S/c1-3-4-12(13(17)18)15-21(19,20)11-7-5-10(6-8-11)14-9(2)16/h5-8,12,15H,3-4H2,1-2H3,(H,14,16)(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.47235  SlogP: 1.1766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125601  Sterimol/B1: 2.00624  Sterimol/B2: 4.00057  Sterimol/B3: 4.11361
  Sterimol/B4: 8.27919  Sterimol/L: 15.1753 
 
 Surface and Volume Properties
  Accessible surface: 531.418  Positive charged surface: 308.64  Negative charged surface: 222.779  Volume: 275.875
  Hydrophobic surface: 297.181  Hydrophilic surface: 234.237
 
 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


MMs00426814
ASINEX-ZINC04996495