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IBS-ZINC02274360

 MMsINC code: MMs01821239
Type: Neutral
Formula: C23H25N6O3S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CCCC)cccc2)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C23H24N6O3S/c1-3-4-13-28-14-15-29(16-28)23-22(25-20-7-5-6-8-21(20)26-23)27-33(31,32)19-11-9-18(10-12-19)24-17(2)30/h5-12,14-16H,3-4,13H2,1-2H3,(H-,24,25,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.558 g/mol  logS: -4.4138  SlogP: 3.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104038  Sterimol/B1: 2.41951  Sterimol/B2: 3.74982  Sterimol/B3: 7.47564
  Sterimol/B4: 9.01563  Sterimol/L: 20.6002 
 
 Surface and Volume Properties
  Accessible surface: 757.483  Positive charged surface: 488.074  Negative charged surface: 269.409  Volume: 426.625
  Hydrophobic surface: 529.042  Hydrophilic surface: 228.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.