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PUBCHEM-ZINC04421358

 MMsINC code: MMs03120693
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCCCC)CC)C
InChI:   InChI=1/C14H23N3O2S/c1-4-6-7-8-13(19)17(5-2)9-12(18)16-14-15-11(3)10-20-14/h10H,4-9H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=38.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.52031  SlogP: 2.81882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431041  Sterimol/B1: 2.32256  Sterimol/B2: 3.09578  Sterimol/B3: 3.72923
  Sterimol/B4: 7.75114  Sterimol/L: 18.5954 
 
 Surface and Volume Properties
  Accessible surface: 582.751  Positive charged surface: 397.248  Negative charged surface: 185.503  Volume: 294.375
  Hydrophobic surface: 443.426  Hydrophilic surface: 139.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.