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ENAMINE-ZINC03587920

 MMsINC code: MMs01518368
Type: Neutral
Formula: C17H24N4OS2
SMILES:   s1c(nnc1SCC(=O)N(C(C)C)C(C)C)NCc1ccccc1
InChI:   InChI=1/C17H24N4OS2/c1-12(2)21(13(3)4)15(22)11-23-17-20-19-16(24-17)18-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=88.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.538 g/mol  logS: -5.88601  SlogP: 4.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382211  Sterimol/B1: 2.41537  Sterimol/B2: 3.65311  Sterimol/B3: 4.17175
  Sterimol/B4: 6.14357  Sterimol/L: 21.1459 
 
 Surface and Volume Properties
  Accessible surface: 646.696  Positive charged surface: 357.922  Negative charged surface: 288.774  Volume: 350.125
  Hydrophobic surface: 442.298  Hydrophilic surface: 204.398
 
 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.