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NCID-ZINC04411271

 MMsINC code: MMs02385922
Type: Ionized
Formula: C22H14N4O6S2-2
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1N=Nc1c2c(
ccc1)cccc2
InChI:   InChI=1/C22H16N4O6S2/c27-33(28,29)18-11-8-16(9-12-18)23-24-17-10-13-21(22(14-17)34(30,31)32)26-25-20-7-3-5-15-4-1-2-6-19(15)20/h1-14H,(H,27,28,29)(H,30,31,32)/p-2/b24-23+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2816 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: 0.0119048  Sterimol/B1: 2.79953  Sterimol/B2: 2.897  Sterimol/B3: 3.69476
  Sterimol/B4: 8.73368  Sterimol/L: 22.0694 
 
 Surface and Volume Properties
  Accessible surface: 722.873  Positive charged surface: 262.295  Negative charged surface: 450.342  Volume: 403
  Hydrophobic surface: 516.524  Hydrophilic surface: 206.349
 
 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:


MMs02385921
NCID-ZINC04411271