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ASINEX-ZINC04746086

 MMsINC code: MMs00369072
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-/m0/s1

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Potential Energy
Epot(MMFF94)=29.8776 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: 0.0566055  Sterimol/B1: 3.22613  Sterimol/B2: 3.6385  Sterimol/B3: 4.36882
  Sterimol/B4: 5.15809  Sterimol/L: 17.3068 
 
 Surface and Volume Properties
  Accessible surface: 532.183  Positive charged surface: 318.574  Negative charged surface: 213.61  Volume: 275.5
  Hydrophobic surface: 317.068  Hydrophilic surface: 215.115
 
 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


MMs00369073
ASINEX-ZINC04746086