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MDPI-ZINC03848516

 MMsINC code: MMs02181832
Type: Neutral
Formula: C20H16N4O5S
SMILES:   S(O)(=O)(=O)c1cc(O)c(N=Nc2c(nn(c2O)-c2ccccc2)C)c2c1cccc2
InChI:   InChI=1/C20H16N4O5S/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29/h2-11,25-26H,1H3,(H,27,28,29)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.437 g/mol  logS: -5.26029  SlogP: 3.84152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150053  Sterimol/B1: 2.11494  Sterimol/B2: 2.60965  Sterimol/B3: 3.43799
  Sterimol/B4: 9.72596  Sterimol/L: 18.5144 
 
 Surface and Volume Properties
  Accessible surface: 644.892  Positive charged surface: 321.548  Negative charged surface: 313.062  Volume: 361.375
  Hydrophobic surface: 468  Hydrophilic surface: 176.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02181833
MDPI-ZINC03848516