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IBS-ZINC02288117

 MMsINC code: MMs01824342
Type: Neutral
Formula: C24H20N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)Cc1ccccc1)cccc2)c1ccccc1
InChI:   InChI=1/C24H20N5O2S/c30-32(31,20-11-5-2-6-12-20)27-23-24(26-22-14-8-7-13-21(22)25-23)29-16-15-28(18-29)17-19-9-3-1-4-10-19/h1-16,18H,17H2,(H,25,27)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.523 g/mol  logS: -4.92805  SlogP: 3.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107444  Sterimol/B1: 2.74621  Sterimol/B2: 5.98343  Sterimol/B3: 6.23954
  Sterimol/B4: 6.91237  Sterimol/L: 16.2137 
 
 Surface and Volume Properties
  Accessible surface: 689.888  Positive charged surface: 399.076  Negative charged surface: 290.813  Volume: 406.875
  Hydrophobic surface: 539.535  Hydrophilic surface: 150.353
 
 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.