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ENAMINE-ZINC00417998

 MMsINC code: MMs01230286
Type: Neutral
Formula: C12H21N5OS
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H21N5OS/c1-7(2)17(8(3)4)11(18)6-19-12-15-9(13)5-10(14)16-12/h5,7-8H,6H2,1-4H3,(H4,13,14,15,16)

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Potential Energy
Epot(MMFF94)=44.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.4 g/mol  logS: -3.35058  SlogP: 1.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747884  Sterimol/B1: 2.5865  Sterimol/B2: 2.84015  Sterimol/B3: 4.49384
  Sterimol/B4: 5.84313  Sterimol/L: 15.5062 
 
 Surface and Volume Properties
  Accessible surface: 511.549  Positive charged surface: 331.612  Negative charged surface: 179.936  Volume: 270.5
  Hydrophobic surface: 209.473  Hydrophilic surface: 302.076
 
 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.