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NCID-ZINC04772361

 MMsINC code: MMs02403103
Type: Tautomer
Formula: C21H18N6O4S
SMILES:   S(=O)(=O)(N)c1ccc(N=Nc2[nH]cc(n2)CC\N=C\2/CC(=O)C(=O)c3c/2cc
cc3)cc1
InChI:   InChI=1/C21H18N6O4S/c22-32(30,31)15-7-5-13(6-8-15)26-27-21-24-12-14(25-21)9-10-23-18-11-19(28)20(29)17-4-2-1-3-16(17)18/h1-8,12H,9-11H2,(H,24,25)(H2,22,30,31)/b23-18-,27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.479 g/mol  logS: -5.75924  SlogP: 2.65977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432679  Sterimol/B1: 2.17223  Sterimol/B2: 3.88053  Sterimol/B3: 5.99285
  Sterimol/B4: 8.64513  Sterimol/L: 18.7579 
 
 Surface and Volume Properties
  Accessible surface: 721.215  Positive charged surface: 396.362  Negative charged surface: 324.853  Volume: 387
  Hydrophobic surface: 412.333  Hydrophilic surface: 308.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02403102
NCID-ZINC04772361