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IBS-ZINC05497984

 MMsINC code: MMs01953688
Type: Ionized
Formula: C14H9NO6S-2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C14H11NO6S/c16-13(17)9-1-5-11(6-2-9)15-22(20,21)12-7-3-10(4-8-12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.293 g/mol  logS: -3.50642  SlogP: -0.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247471  Sterimol/B1: 2.56856  Sterimol/B2: 4.4692  Sterimol/B3: 5.16083
  Sterimol/B4: 5.97667  Sterimol/L: 12.6415 
 
 Surface and Volume Properties
  Accessible surface: 497.636  Positive charged surface: 188.077  Negative charged surface: 309.559  Volume: 259.5
  Hydrophobic surface: 234  Hydrophilic surface: 263.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01953687
IBS-ZINC05497984