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MDPI-ZINC04265587

 MMsINC code: MMs02185306
Type: Ionized
Formula: C22H14N4O6S2-2
SMILES:   S(=O)(=O)([O-])c1ccc(N=Nc2c3c(cc(S(=O)(=O)[O-])cc3)ccc2N=Nc2
ccccc2)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)/p-2/b25-23+,26-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.508 g/mol  logS: -7.29154  SlogP: 5.4788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317308  Sterimol/B1: 2.70321  Sterimol/B2: 3.35603  Sterimol/B3: 3.84521
  Sterimol/B4: 11.6452  Sterimol/L: 17.1141 
 
 Surface and Volume Properties
  Accessible surface: 716.476  Positive charged surface: 246.315  Negative charged surface: 458.873  Volume: 401.125
  Hydrophobic surface: 489.123  Hydrophilic surface: 227.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 6  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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Parent related molecule:


MMs02185305
MDPI-ZINC04265587