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NCID-ZINC05389938

 MMsINC code: MMs02458097
Type: Neutral
Formula: C24H19N5O2S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C24H19N5O2S/c1-16-14-15-25-24(26-16)29-32(30,31)18-12-10-17(11-13-18)27-23-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)23/h2-15H,1H3,(H,27,28)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.515 g/mol  logS: -6.92025  SlogP: 5.03082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131825  Sterimol/B1: 4.35129  Sterimol/B2: 4.6069  Sterimol/B3: 4.70041
  Sterimol/B4: 8.35232  Sterimol/L: 16.6681 
 
 Surface and Volume Properties
  Accessible surface: 691.615  Positive charged surface: 387.716  Negative charged surface: 298.433  Volume: 399.25
  Hydrophobic surface: 544.491  Hydrophilic surface: 147.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.