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MDPI-ZINC03848516

 MMsINC code: MMs02181833
Type: Ionized
Formula: C20H15N4O5S-
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)/p-1/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.429 g/mol  logS: -5.33181  SlogP: 4.06462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561633  Sterimol/B1: 2.16767  Sterimol/B2: 2.39872  Sterimol/B3: 5.05749
  Sterimol/B4: 8.31617  Sterimol/L: 18.866 
 
 Surface and Volume Properties
  Accessible surface: 637.006  Positive charged surface: 273.561  Negative charged surface: 354.496  Volume: 357.5
  Hydrophobic surface: 464.882  Hydrophilic surface: 172.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 3  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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Parent related molecule:


MMs02181832
MDPI-ZINC03848516