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ACROSORGANICS-ZINC02566280

 MMsINC code: MMs00014432
Type: Ionized
Formula: C12H13NO6S-2
SMILES:   S(=O)(=O)(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/p-2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -2.29305  SlogP: -2.07808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121674  Sterimol/B1: 3.37475  Sterimol/B2: 3.83302  Sterimol/B3: 4.21692
  Sterimol/B4: 5.39791  Sterimol/L: 15.2805 
 
 Surface and Volume Properties
  Accessible surface: 488.762  Positive charged surface: 223.73  Negative charged surface: 265.032  Volume: 250.5
  Hydrophobic surface: 255.918  Hydrophilic surface: 232.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00014431
ACROSORGANICS-ZINC02566280