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IBS-ZINC02302325

 MMsINC code: MMs01827732
Type: Neutral
Formula: C25H22N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)Cc1ccccc1)cccc2)c1ccc(cc1)
C
InChI:   InChI=1/C25H22N5O2S/c1-19-11-13-21(14-12-19)33(31,32)28-24-25(27-23-10-6-5-9-22(23)26-24)30-16-15-29(18-30)17-20-7-3-2-4-8-20/h2-16,18H,17H2,1H3,(H,26,28)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.55 g/mol  logS: -5.40197  SlogP: 4.13192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131502  Sterimol/B1: 2.07779  Sterimol/B2: 3.19731  Sterimol/B3: 7.46454
  Sterimol/B4: 9.60827  Sterimol/L: 17.3382 
 
 Surface and Volume Properties
  Accessible surface: 718.201  Positive charged surface: 426.849  Negative charged surface: 291.352  Volume: 424.75
  Hydrophobic surface: 567.299  Hydrophilic surface: 150.902
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.