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ASINEX-ZINC00850354

 MMsINC code: MMs00192163
Type: Neutral
Formula: C18H24N6O2S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=NN2CCCCCC2)cc1
InChI:   InChI=1/C18H24N6O2S/c1-14-13-15(2)20-18(19-14)22-27(25,26)17-9-7-16(8-10-17)21-23-24-11-5-3-4-6-12-24/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,20,22)/b23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.496 g/mol  logS: -3.97583  SlogP: 3.76894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532155  Sterimol/B1: 2.41716  Sterimol/B2: 3.17811  Sterimol/B3: 4.87292
  Sterimol/B4: 8.23965  Sterimol/L: 18.4845 
 
 Surface and Volume Properties
  Accessible surface: 648.947  Positive charged surface: 426.88  Negative charged surface: 222.067  Volume: 357.75
  Hydrophobic surface: 540.061  Hydrophilic surface: 108.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.