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ENAMINE-ZINC03378449

 MMsINC code: MMs01405369
Type: Neutral
Formula: C15H22N2S
SMILES:   S\1CC(N/C/1=N\c1ccc(cc1)CCCC)(C)C
InChI:   InChI=1/C15H22N2S/c1-4-5-6-12-7-9-13(10-8-12)16-14-17-15(2,3)11-18-14/h7-10H,4-6,11H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=36.0882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.421 g/mol  logS: -5.55242  SlogP: 4.13167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561346  Sterimol/B1: 2.86789  Sterimol/B2: 3.27778  Sterimol/B3: 4.21503
  Sterimol/B4: 5.44942  Sterimol/L: 16.5708 
 
 Surface and Volume Properties
  Accessible surface: 533.158  Positive charged surface: 345.823  Negative charged surface: 187.335  Volume: 277.5
  Hydrophobic surface: 406.456  Hydrophilic surface: 126.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.