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IBS-ZINC04837473

 MMsINC code: MMs01900499
Type: Neutral
Formula: C22H24N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CCC(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C22H24N5O2S/c1-17(2)12-13-26-14-15-27(16-26)22-21(23-19-10-6-7-11-20(19)24-22)25-30(28,29)18-8-4-3-5-9-18/h3-11,14-17H,12-13H2,1-2H3,(H,23,25)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.71957  SlogP: 3.8213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668048  Sterimol/B1: 4.29704  Sterimol/B2: 4.52186  Sterimol/B3: 4.67957
  Sterimol/B4: 8.31492  Sterimol/L: 17.4518 
 
 Surface and Volume Properties
  Accessible surface: 691.446  Positive charged surface: 434.824  Negative charged surface: 256.622  Volume: 395.5
  Hydrophobic surface: 500.791  Hydrophilic surface: 190.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.