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MDPI-ZINC03844583

 MMsINC code: MMs02177851
Type: Neutral
Formula: C22H16N4O4S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(O)cc1)c(N=Nc1ccccc1)cc2
InChI:   InChI=1/C22H16N4O4S/c27-18-9-7-17(8-10-18)24-26-22-20-12-11-19(31(28,29)30)14-15(20)6-13-21(22)25-23-16-4-2-1-3-5-16/h1-14,27H,(H,28,29,30)/b25-23+,26-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.46 g/mol  logS: -6.73648  SlogP: 6.0572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653006  Sterimol/B1: 2.64078  Sterimol/B2: 2.9597  Sterimol/B3: 3.60688
  Sterimol/B4: 10.2142  Sterimol/L: 18.0075 
 
 Surface and Volume Properties
  Accessible surface: 666.347  Positive charged surface: 297.466  Negative charged surface: 357.81  Volume: 376.875
  Hydrophobic surface: 495.743  Hydrophilic surface: 170.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02177852
MDPI-ZINC03844583