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NCID-ZINC04804166

 MMsINC code: MMs02408461
Type: Ionized
Formula: C22H14N4O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)
c(O)c2c1cccc2
InChI:   InChI=1/C22H16N4O7S2/c27-22-19-4-2-1-3-18(19)21(35(31,32)33)13-20(22)26-25-15-7-5-14(6-8-15)23-24-16-9-11-17(12-10-16)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)=102.144 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: 0.0195992  Sterimol/B1: 3.13803  Sterimol/B2: 3.67291  Sterimol/B3: 4.24113
  Sterimol/B4: 6.708  Sterimol/L: 23.8423 
 
 Surface and Volume Properties
  Accessible surface: 761.41  Positive charged surface: 288.593  Negative charged surface: 461.483  Volume: 410.625
  Hydrophobic surface: 506.351  Hydrophilic surface: 255.059
 
 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:


MMs02408460
NCID-ZINC04804166