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PUBCHEM-ZINC06593611

 MMsINC code: MMs03812114
Type: Neutral
Formula: C14H23N3OS
SMILES:   s1cc(nc1C(N)CCC)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C14H23N3OS/c1-3-4-11(15)13-16-12(9-19-13)14(18)17-7-5-10(2)6-8-17/h9-11H,3-8,15H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.424 g/mol  logS: -2.25788  SlogP: 2.9106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680486  Sterimol/B1: 2.49419  Sterimol/B2: 2.61303  Sterimol/B3: 4.0805
  Sterimol/B4: 7.68707  Sterimol/L: 14.1461 
 
 Surface and Volume Properties
  Accessible surface: 539.335  Positive charged surface: 383.294  Negative charged surface: 156.041  Volume: 280.375
  Hydrophobic surface: 409.191  Hydrophilic surface: 130.144
 
 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.