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NCID-ZINC04804168

 MMsINC code: MMs02408463
Type: Ionized
Formula: C22H14N4O7S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(ccc1)c(O)ccc2N=Nc1ccc(N=Nc2ccc(S(=O)(=O
)[O-])cc2)cc1
InChI:   InChI=1/C22H16N4O7S2/c27-20-13-12-19(22-18(20)2-1-3-21(22)35(31,32)33)26-25-15-6-4-14(5-7-15)23-24-16-8-10-17(11-9-16)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)=112.539 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: 0.0123192  Sterimol/B1: 2.64156  Sterimol/B2: 3.806  Sterimol/B3: 3.92648
  Sterimol/B4: 7.05504  Sterimol/L: 22.4265 
 
 Surface and Volume Properties
  Accessible surface: 732.554  Positive charged surface: 275.511  Negative charged surface: 445.22  Volume: 408
  Hydrophobic surface: 492.817  Hydrophilic surface: 239.737
 
 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:


MMs02408462
NCID-ZINC04804168