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ASINEX-ZINC06681680

 MMsINC code: MMs00445156
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1cc(S(=O)(=O)NC(C(O)=O)C)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C14H14N2O5S2/c1-9(14(18)19)16-23(20,21)11-7-12(22-8-11)13(17)15-10-5-3-2-4-6-10/h2-9,16H,1H3,(H,15,17)(H,18,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.32257  SlogP: 1.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590409  Sterimol/B1: 2.44369  Sterimol/B2: 2.99385  Sterimol/B3: 4.77706
  Sterimol/B4: 6.35145  Sterimol/L: 17.6496 
 
 Surface and Volume Properties
  Accessible surface: 553.795  Positive charged surface: 258.307  Negative charged surface: 295.489  Volume: 292.875
  Hydrophobic surface: 325.349  Hydrophilic surface: 228.446
 
 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


MMs00445157
ASINEX-ZINC06681680