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PUBCHEM-ZINC01926278

 MMsINC code: MMs02830810
Type: Ionized
Formula: C16H13NO6S-2
SMILES:   S(=O)(=O)(N(C)c1ccccc1C(=O)[O-])c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C16H15NO6S/c1-10-7-8-11(15(18)19)9-14(10)24(22,23)17(2)13-6-4-3-5-12(13)16(20)21/h3-9H,1-2H3,(H,18,19)(H,20,21)/p-2

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Potential Energy
Epot(MMFF94)=70.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.347 g/mol  logS: -3.74247  SlogP: -0.45288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151352  Sterimol/B1: 2.46159  Sterimol/B2: 3.29266  Sterimol/B3: 4.25574
  Sterimol/B4: 8.3193  Sterimol/L: 12.4461 
 
 Surface and Volume Properties
  Accessible surface: 507.716  Positive charged surface: 226.232  Negative charged surface: 281.484  Volume: 297.5
  Hydrophobic surface: 307.454  Hydrophilic surface: 200.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02830809
PUBCHEM-ZINC01926278