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PUBCHEM-ZINC06358063

 MMsINC code: MMs03684419
Type: Neutral
Formula: C13H21N3OS2
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)N1CCSCC1
InChI:   InChI=1/C13H21N3OS2/c1-9(2)7-10(14)12-15-11(8-19-12)13(17)16-3-5-18-6-4-16/h8-10H,3-7,14H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.463 g/mol  logS: -2.64445  SlogP: 2.4735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846848  Sterimol/B1: 2.41563  Sterimol/B2: 4.25981  Sterimol/B3: 5.11471
  Sterimol/B4: 5.88682  Sterimol/L: 14.7833 
 
 Surface and Volume Properties
  Accessible surface: 514.206  Positive charged surface: 335.117  Negative charged surface: 179.089  Volume: 283.125
  Hydrophobic surface: 353.599  Hydrophilic surface: 160.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.