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ENAMINE-ZINC03602936

 MMsINC code: MMs01521625
Type: Neutral
Formula: C18H24N2OS
SMILES:   s1c2c(nc1CCCC(=O)NC1CCCCCC1)cccc2
InChI:   InChI=1/C18H24N2OS/c21-17(19-14-8-3-1-2-4-9-14)12-7-13-18-20-15-10-5-6-11-16(15)22-18/h5-6,10-11,14H,1-4,7-9,12-13H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=46.9854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -4.17946  SlogP: 4.45797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522532  Sterimol/B1: 2.72054  Sterimol/B2: 3.36587  Sterimol/B3: 4.99043
  Sterimol/B4: 5.30648  Sterimol/L: 18.9712 
 
 Surface and Volume Properties
  Accessible surface: 602.54  Positive charged surface: 406.644  Negative charged surface: 195.896  Volume: 318.25
  Hydrophobic surface: 543.832  Hydrophilic surface: 58.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.