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ASINEX-ZINC00213867

 MMsINC code: MMs00093473
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)

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Potential Energy
Epot(MMFF94)=-0.048527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -1.77919  SlogP: 0.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541393  Sterimol/B1: 2.41122  Sterimol/B2: 2.5207  Sterimol/B3: 5.29519
  Sterimol/B4: 5.79321  Sterimol/L: 18.0578 
 
 Surface and Volume Properties
  Accessible surface: 524.302  Positive charged surface: 296.677  Negative charged surface: 227.625  Volume: 258.75
  Hydrophobic surface: 272.86  Hydrophilic surface: 251.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00093474
ASINEX-ZINC00213867