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IBS-ZINC02439446

 MMsINC code: MMs01864830
Type: Neutral
Formula: C22H28N4O2S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCCCCCC)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H28N4O2S/c1-4-5-6-9-14-23-21-22(25-20-11-8-7-10-19(20)24-21)26-29(27,28)18-13-12-16(2)17(3)15-18/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=77.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -5.78738  SlogP: 5.03964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649801  Sterimol/B1: 3.65549  Sterimol/B2: 4.41039  Sterimol/B3: 5.70425
  Sterimol/B4: 8.41117  Sterimol/L: 19.6632 
 
 Surface and Volume Properties
  Accessible surface: 712.512  Positive charged surface: 452.489  Negative charged surface: 260.023  Volume: 401.75
  Hydrophobic surface: 565.578  Hydrophilic surface: 146.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.