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SIAL-ZINC03926596

 MMsINC code: MMs03915580
Type: Ionized
Formula: C21H18N5O6S-
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=Nc2cc(C(=O)[O-])c(OC(=O)C)
cc2)cc1
InChI:   InChI=1/C21H19N5O6S/c1-12-10-13(2)23-21(22-12)26-33(30,31)17-7-4-15(5-8-17)24-25-16-6-9-19(32-14(3)27)18(11-16)20(28)29/h4-11H,1-3H3,(H,28,29)(H,22,23,26)/p-1/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.47 g/mol  logS: -5.65427  SlogP: 2.59844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635819  Sterimol/B1: 2.54314  Sterimol/B2: 2.85293  Sterimol/B3: 5.52432
  Sterimol/B4: 8.2278  Sterimol/L: 20.5939 
 
 Surface and Volume Properties
  Accessible surface: 734.833  Positive charged surface: 379.774  Negative charged surface: 355.06  Volume: 404.125
  Hydrophobic surface: 512.515  Hydrophilic surface: 222.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 2  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:


MMs03915579
SIAL-ZINC03926596