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ASINEX-ZINC00069834

 MMsINC code: MMs00068839
Type: Neutral
Formula: C12H19N3OS
SMILES:   S(CC(=O)N(CC)CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H19N3OS/c1-5-15(6-2)11(16)8-17-12-13-9(3)7-10(4)14-12/h7H,5-6,8H2,1-4H3

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Potential Energy
Epot(MMFF94)=20.4191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.37 g/mol  logS: -3.25866  SlogP: 2.05394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489277  Sterimol/B1: 2.07369  Sterimol/B2: 2.53571  Sterimol/B3: 4.35528
  Sterimol/B4: 6.01554  Sterimol/L: 15.386 
 
 Surface and Volume Properties
  Accessible surface: 504.848  Positive charged surface: 330.98  Negative charged surface: 173.869  Volume: 254.625
  Hydrophobic surface: 375.212  Hydrophilic surface: 129.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.