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ENAMINE-ZINC05978933

 MMsINC code: MMs01649404
Type: Neutral
Formula: C14H21N3OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H21N3OS/c1-10-4-6-17(7-5-10)13(18)9-19-14-15-11(2)8-12(3)16-14/h8,10H,4-7,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=26.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -3.87361  SlogP: 2.44404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366347  Sterimol/B1: 2.06894  Sterimol/B2: 2.91442  Sterimol/B3: 3.84167
  Sterimol/B4: 7.23015  Sterimol/L: 16.8558 
 
 Surface and Volume Properties
  Accessible surface: 538.62  Positive charged surface: 374.279  Negative charged surface: 164.341  Volume: 279.25
  Hydrophobic surface: 427.036  Hydrophilic surface: 111.584
 
 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.