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MDPI-ZINC04265587

 MMsINC code: MMs02185305
Type: Neutral
Formula: C22H16N4O6S2
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2c3c(cc(S(O)(=O)=O)cc3)ccc2N=Nc2ccccc2
)cc1
InChI:   InChI=1/C22H16N4O6S2/c27-33(28,29)18-9-7-17(8-10-18)24-26-22-20-12-11-19(34(30,31)32)14-15(20)6-13-21(22)25-23-16-4-2-1-3-5-16/h1-14H,(H,27,28,29)(H,30,31,32)/b25-23+,26-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.524 g/mol  logS: -7.1485  SlogP: 5.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010321  Sterimol/B1: 2.95075  Sterimol/B2: 3.05048  Sterimol/B3: 3.50169
  Sterimol/B4: 11.8622  Sterimol/L: 17.8714 
 
 Surface and Volume Properties
  Accessible surface: 714.361  Positive charged surface: 282.514  Negative charged surface: 420.776  Volume: 403.375
  Hydrophobic surface: 474.919  Hydrophilic surface: 239.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02185306
MDPI-ZINC04265587