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NCID-ZINC04758333

 MMsINC code: MMs02400648
Type: Ionized
Formula: C22H14N4O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(cccc2)c(O)c1N=Nc1ccc(N=Nc2ccc(S(=O)(=O
)[O-])cc2)cc1
InChI:   InChI=1/C22H16N4O7S2/c27-22-19-4-2-1-3-14(19)13-20(35(31,32)33)21(22)26-25-16-7-5-15(6-8-16)23-24-17-9-11-18(12-10-17)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2/b24-23+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.507 g/mol  logS: -6.92959  SlogP: 5.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159218  Sterimol/B1: 3.31553  Sterimol/B2: 3.54743  Sterimol/B3: 3.79815
  Sterimol/B4: 6.36175  Sterimol/L: 23.9126 
 
 Surface and Volume Properties
  Accessible surface: 745.041  Positive charged surface: 270.968  Negative charged surface: 462.031  Volume: 408.375
  Hydrophobic surface: 511.112  Hydrophilic surface: 233.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 6  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Parent related molecule:


MMs02400647
NCID-ZINC04758333