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ASINEX-ZINC00188454

 MMsINC code: MMs00088183
Type: Ionized
Formula: C11H14NO5S-
SMILES:   S(=O)(=O)(NC(C(O)C)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C11H15NO5S/c1-7-3-5-9(6-4-7)18(16,17)12-10(8(2)13)11(14)15/h3-6,8,10,12-13H,1-2H3,(H,14,15)/p-1/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=29.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -2.07774  SlogP: -1.22738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148262  Sterimol/B1: 2.86347  Sterimol/B2: 3.89826  Sterimol/B3: 4.39256
  Sterimol/B4: 5.66195  Sterimol/L: 13.5849 
 
 Surface and Volume Properties
  Accessible surface: 457.481  Positive charged surface: 235.08  Negative charged surface: 222.401  Volume: 234.875
  Hydrophobic surface: 265.897  Hydrophilic surface: 191.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00088182
ASINEX-ZINC00188454