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ALFAAESAR-ZINC04365599

 MMsINC code: MMs00024779
Type: Neutral
Formula: C12H11N3O3S
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2ccc(N)cc2)cc1
InChI:   InChI=1/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -3.04863  SlogP: 2.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00842394  Sterimol/B1: 2.61356  Sterimol/B2: 2.65965  Sterimol/B3: 2.98585
  Sterimol/B4: 5.20662  Sterimol/L: 16.8017 
 
 Surface and Volume Properties
  Accessible surface: 490.01  Positive charged surface: 246.203  Negative charged surface: 243.807  Volume: 236
  Hydrophobic surface: 307.467  Hydrophilic surface: 182.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs00024780
ALFAAESAR-ZINC04365599