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PUBCHEM-ZINC06934115

 MMsINC code: MMs03907233
Type: Neutral
Formula: C14H23N3OS
SMILES:   s1cc(nc1C(N)CC)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C14H23N3OS/c1-3-11(15)14-17-12(8-19-14)13(18)16-10-6-4-9(2)5-7-10/h8-11H,3-7,15H2,1-2H3,(H,16,18)/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.424 g/mol  logS: -2.56564  SlogP: 2.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102049  Sterimol/B1: 3.18776  Sterimol/B2: 3.3139  Sterimol/B3: 4.49783
  Sterimol/B4: 7.22257  Sterimol/L: 13.8197 
 
 Surface and Volume Properties
  Accessible surface: 539.533  Positive charged surface: 367.351  Negative charged surface: 172.182  Volume: 281.625
  Hydrophobic surface: 407.435  Hydrophilic surface: 132.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.