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ENAMINE-ZINC00418005

 MMsINC code: MMs01230287
Type: Neutral
Formula: C16H20N4OS
SMILES:   S(CC(=O)c1c(C)c(cc(C)c1C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H20N4OS/c1-8-5-9(2)11(4)15(10(8)3)12(21)7-22-16-19-13(17)6-14(18)20-16/h5-6H,7H2,1-4H3,(H4,17,18,19,20)

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Potential Energy
Epot(MMFF94)=44.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -5.97009  SlogP: 2.84968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111013  Sterimol/B1: 2.16901  Sterimol/B2: 4.19646  Sterimol/B3: 4.85292
  Sterimol/B4: 7.28116  Sterimol/L: 15.9649 
 
 Surface and Volume Properties
  Accessible surface: 579.719  Positive charged surface: 355.91  Negative charged surface: 223.808  Volume: 304.5
  Hydrophobic surface: 339.36  Hydrophilic surface: 240.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.