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IBS-ZINC04548562

MMsINC code: MMs01886798

Type: Neutral
Formula: C17H22N6O2S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=NN2CCCCC2)cc1
InChI:   InChI=1/C17H22N6O2S/c1-13-12-14(2)19-17(18-13)21-26(24,25)16-8-6-15(7-9-16)20-22-23-10-4-3-5-11-23/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19,21)/b22-20+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.469 g/mol  logS: -3.77406  SlogP: 3.37884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765149  Sterimol/B1: 2.40221  Sterimol/B2: 2.58792  Sterimol/B3: 5.48452
  Sterimol/B4: 8.07654  Sterimol/L: 17.3625 
 
 Surface and Volume Properties
  Accessible surface: 635.778  Positive charged surface: 411.796  Negative charged surface: 223.982  Volume: 345.5
  Hydrophobic surface: 526.66  Hydrophilic surface: 109.118
 
 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.