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ENAMINE-ZINC05017565

 MMsINC code: MMs01575276
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)N2CCC(CC2)C)C)[nH]n1
InChI:   InChI=1/C15H20N4OS2/c1-10-5-7-19(8-6-10)14(20)11(2)22-15-16-13(17-18-15)12-4-3-9-21-12/h3-4,9-11H,5-8H2,1-2H3,(H,16,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=56.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -5.57789  SlogP: 3.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639103  Sterimol/B1: 2.51572  Sterimol/B2: 3.16336  Sterimol/B3: 4.65579
  Sterimol/B4: 7.02457  Sterimol/L: 16.7884 
 
 Surface and Volume Properties
  Accessible surface: 578.541  Positive charged surface: 351.392  Negative charged surface: 227.148  Volume: 310.375
  Hydrophobic surface: 403.819  Hydrophilic surface: 174.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.