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IBS-ZINC02268607

 MMsINC code: MMs01819517
Type: Neutral
Formula: C23H26N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CCCCC)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H26N5O2S/c1-3-4-7-14-27-15-16-28(17-27)23-22(24-20-8-5-6-9-21(20)25-23)26-31(29,30)19-12-10-18(2)11-13-19/h5-6,8-13,15-17H,3-4,7,14H2,1-2H3,(H,24,26)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.56 g/mol  logS: -5.19349  SlogP: 4.27382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816855  Sterimol/B1: 3.4916  Sterimol/B2: 5.25337  Sterimol/B3: 6.01441
  Sterimol/B4: 7.61091  Sterimol/L: 19.6341 
 
 Surface and Volume Properties
  Accessible surface: 731.357  Positive charged surface: 484.566  Negative charged surface: 246.791  Volume: 414.5
  Hydrophobic surface: 557.753  Hydrophilic surface: 173.604
 
 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.