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NCID-ZINC01576967

 MMsINC code: MMs02235373
Type: Ionized
Formula: C20H13NO8S2-2
SMILES:   S(=O)(=O)([O-])c1cc(O)c2c(cc(Nc3cc4c(cc3)c(O)cc(S(=O)(=O)[O-
])c4)cc2)c1
InChI:   InChI=1/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.455 g/mol  logS: -6.28024  SlogP: 2.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377222  Sterimol/B1: 2.49502  Sterimol/B2: 3.3426  Sterimol/B3: 4.50207
  Sterimol/B4: 8.77008  Sterimol/L: 16.1156 
 
 Surface and Volume Properties
  Accessible surface: 650.176  Positive charged surface: 225.312  Negative charged surface: 403.601  Volume: 359.375
  Hydrophobic surface: 324.995  Hydrophilic surface: 325.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 6  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: 0
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Parent related molecule:


MMs02235372
NCID-ZINC01576967