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IBS-ZINC02425914

 MMsINC code: MMs01860091
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1ccccc1OCC)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H24N4O3S/c1-4-31-22-12-8-7-11-21(22)27-23-24(26-20-10-6-5-9-19(20)25-23)28-32(29,30)18-14-13-16(2)17(3)15-18/h5-15H,4H2,1-3H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -5.91419  SlogP: 5.18974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109507  Sterimol/B1: 2.63454  Sterimol/B2: 3.56933  Sterimol/B3: 5.71172
  Sterimol/B4: 10.0379  Sterimol/L: 17.0251 
 
 Surface and Volume Properties
  Accessible surface: 709.559  Positive charged surface: 409.537  Negative charged surface: 300.022  Volume: 414.875
  Hydrophobic surface: 568.133  Hydrophilic surface: 141.426
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.