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IBS-ZINC02430643

 MMsINC code: MMs01861655
Type: Neutral
Formula: C24H20N6O2S
SMILES:   S(=O)(=O)(c1cc(ccc1C)C)c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3
InChI:   InChI=1/C24H20N6O2S/c1-15-10-11-16(2)20(13-15)33(31,32)22-21-24(29-19-9-4-3-8-18(19)28-21)30(23(22)25)27-14-17-7-5-6-12-26-17/h3-14H,25H2,1-2H3/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.53 g/mol  logS: -6.07941  SlogP: 3.89354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891652  Sterimol/B1: 2.11672  Sterimol/B2: 3.98601  Sterimol/B3: 4.81853
  Sterimol/B4: 12.6383  Sterimol/L: 16.6864 
 
 Surface and Volume Properties
  Accessible surface: 715.763  Positive charged surface: 412.695  Negative charged surface: 303.069  Volume: 411.5
  Hydrophobic surface: 565.985  Hydrophilic surface: 149.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.