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ENAMINE-ZINC03279368

 MMsINC code: MMs01347080
Type: Neutral
Formula: C24H24N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nc(n(n1)-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C24H24N4OS/c29-22(20-15-25-21-14-8-7-13-19(20)21)16-30-24-26-23(17-9-3-1-4-10-17)28(27-24)18-11-5-2-6-12-18/h2,5-8,11-15,17,25H,1,3-4,9-10,16H2

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Potential Energy
Epot(MMFF94)=91.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -7.55299  SlogP: 5.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268513  Sterimol/B1: 2.45482  Sterimol/B2: 3.50406  Sterimol/B3: 3.78813
  Sterimol/B4: 9.42502  Sterimol/L: 20.5143 
 
 Surface and Volume Properties
  Accessible surface: 713.32  Positive charged surface: 407.795  Negative charged surface: 300.424  Volume: 400.375
  Hydrophobic surface: 575.655  Hydrophilic surface: 137.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.