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IBS-ZINC02396864

 MMsINC code: MMs01850549
Type: Neutral
Formula: C20H24N4OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccc(N(CC)CC)cc3)c2c(C)c1C
InChI:   InChI=1/C20H24N4OS2/c1-5-24(6-2)16-9-7-15(8-10-16)23-17(25)11-26-19-18-13(3)14(4)27-20(18)22-12-21-19/h7-10,12H,5-6,11H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=108.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.571 g/mol  logS: -6.93745  SlogP: 4.88514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152664  Sterimol/B1: 2.62923  Sterimol/B2: 3.3284  Sterimol/B3: 4.64058
  Sterimol/B4: 6.49247  Sterimol/L: 20.4155 
 
 Surface and Volume Properties
  Accessible surface: 685.273  Positive charged surface: 436.71  Negative charged surface: 243.453  Volume: 381.5
  Hydrophobic surface: 492.091  Hydrophilic surface: 193.182
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.