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ENAMINE-ZINC03295495

 MMsINC code: MMs01355629
Type: Neutral
Formula: C19H24N4OS2
SMILES:   s1c(nnc1SCC(=O)N1CCc2c(C1)cccc2)NC1CCCCC1
InChI:   InChI=1/C19H24N4OS2/c24-17(23-11-10-14-6-4-5-7-15(14)12-23)13-25-19-22-21-18(26-19)20-16-8-2-1-3-9-16/h4-7,16H,1-3,8-13H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=50.4633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.56 g/mol  logS: -6.23218  SlogP: 4.22607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263204  Sterimol/B1: 2.87606  Sterimol/B2: 2.90128  Sterimol/B3: 4.09242
  Sterimol/B4: 8.21108  Sterimol/L: 19.2127 
 
 Surface and Volume Properties
  Accessible surface: 671.855  Positive charged surface: 420.571  Negative charged surface: 251.284  Volume: 365.5
  Hydrophobic surface: 538.893  Hydrophilic surface: 132.962
 
 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.