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NCID-ZINC05010475

 MMsINC code: MMs02427401
Type: Neutral
Formula: C20H15N3O8S2
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(N)c2)c(O)c1N=Nc1cc2c(cc1)c(O)cc(S(O)(
=O)=O)c2
InChI:   InChI=1/C20H15N3O8S2/c21-12-1-3-16-10(5-12)8-18(33(29,30)31)19(20(16)25)23-22-13-2-4-15-11(6-13)7-14(9-17(15)24)32(26,27)28/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.485 g/mol  logS: -6.13056  SlogP: 2.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081734  Sterimol/B1: 2.517  Sterimol/B2: 3.01841  Sterimol/B3: 3.16907
  Sterimol/B4: 9.02956  Sterimol/L: 20.1832 
 
 Surface and Volume Properties
  Accessible surface: 685.056  Positive charged surface: 319.956  Negative charged surface: 342.958  Volume: 378
  Hydrophobic surface: 324.656  Hydrophilic surface: 360.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 10  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: 0
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Ions/Tautomers related molecules


MMs02427402
NCID-ZINC05010475