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NCID-ZINC05010475

 MMsINC code: MMs02427402
Type: Ionized
Formula: C20H13N3O8S2-2
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)/p-2/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.469 g/mol  logS: -6.2736  SlogP: 3.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00837116  Sterimol/B1: 2.95389  Sterimol/B2: 3.34167  Sterimol/B3: 3.35413
  Sterimol/B4: 8.32525  Sterimol/L: 19.6466 
 
 Surface and Volume Properties
  Accessible surface: 660.122  Positive charged surface: 253.282  Negative charged surface: 387.515  Volume: 375.75
  Hydrophobic surface: 322.137  Hydrophilic surface: 337.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02427401
NCID-ZINC05010475