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ENAMINE-ZINC02661212

 MMsINC code: MMs01282310
Type: Neutral
Formula: C16H25N3OS
SMILES:   S(CC(=O)NCC1CCCCC1)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C16H25N3OS/c1-11-12(2)18-16(19-13(11)3)21-10-15(20)17-9-14-7-5-4-6-8-14/h14H,4-10H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=33.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.462 g/mol  logS: -5.04507  SlogP: 3.19046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221298  Sterimol/B1: 2.99489  Sterimol/B2: 3.17977  Sterimol/B3: 3.30403
  Sterimol/B4: 5.71504  Sterimol/L: 18.3211 
 
 Surface and Volume Properties
  Accessible surface: 597.419  Positive charged surface: 420.276  Negative charged surface: 177.144  Volume: 311.875
  Hydrophobic surface: 491.542  Hydrophilic surface: 105.877
 
 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.