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NCID-ZINC04803998

 MMsINC code: MMs02408320
Type: Neutral
Formula: C22H16N4O7S2
SMILES:   S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(N=Nc3ccccc3)cc1)c(S(O)(=O)
=O)ccc2
InChI:   InChI=1/C22H16N4O7S2/c27-22-20-14(5-4-8-18(20)34(28,29)30)13-19(35(31,32)33)21(22)26-25-17-11-9-16(10-12-17)24-23-15-6-2-1-3-7-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.523 g/mol  logS: -6.78655  SlogP: 4.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00460957  Sterimol/B1: 3.22612  Sterimol/B2: 3.28364  Sterimol/B3: 6.02337
  Sterimol/B4: 6.9552  Sterimol/L: 22.3144 
 
 Surface and Volume Properties
  Accessible surface: 741.867  Positive charged surface: 327.593  Negative charged surface: 404.592  Volume: 407.875
  Hydrophobic surface: 519.339  Hydrophilic surface: 222.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02408321
NCID-ZINC04803998