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IBS-ZINC02269065

 MMsINC code: MMs01819600
Type: Neutral
Formula: C22H24N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CCCCC)cccc2)c1ccccc1
InChI:   InChI=1/C22H24N5O2S/c1-2-3-9-14-26-15-16-27(17-26)22-21(23-19-12-7-8-13-20(19)24-22)25-30(28,29)18-10-5-4-6-11-18/h4-8,10-13,15-17H,2-3,9,14H2,1H3,(H,23,25)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.71957  SlogP: 3.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630735  Sterimol/B1: 3.65031  Sterimol/B2: 5.22976  Sterimol/B3: 5.86927
  Sterimol/B4: 7.03995  Sterimol/L: 18.494 
 
 Surface and Volume Properties
  Accessible surface: 701.016  Positive charged surface: 455.598  Negative charged surface: 245.418  Volume: 394.625
  Hydrophobic surface: 526.662  Hydrophilic surface: 174.354
 
 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.