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NCID-ZINC04534268

 MMsINC code: MMs02390209
Type: Neutral
Formula: C22H16N4O7S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2ccc(S(O)(=O)=O)cc2)ccc1N=Nc1c2c(ccc1O)
cccc2
InChI:   InChI=1/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/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)=99.4385 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: 0.00524655  Sterimol/B1: 2.5642  Sterimol/B2: 2.60673  Sterimol/B3: 3.35654
  Sterimol/B4: 10.2685  Sterimol/L: 22.3508 
 
 Surface and Volume Properties
  Accessible surface: 748.274  Positive charged surface: 331.229  Negative charged surface: 405.974  Volume: 409.875
  Hydrophobic surface: 505.721  Hydrophilic surface: 242.553
 
 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


MMs02390210
NCID-ZINC04534268