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APOLLO-ZINC00164174

 MMsINC code: MMs00047481
Type: Neutral
Formula: C12H21N2S+
SMILES:   s1cc([n+](C)c1NCC1CC1)C(C)(C)C
InChI:   InChI=1/C12H20N2S/c1-12(2,3)10-8-15-11(14(10)4)13-7-9-5-6-9/h8-9H,5-7H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=85.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.38 g/mol  logS: -2.06974  SlogP: 3.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697606  Sterimol/B1: 3.15449  Sterimol/B2: 3.24219  Sterimol/B3: 3.92978
  Sterimol/B4: 4.75748  Sterimol/L: 14.3795 
 
 Surface and Volume Properties
  Accessible surface: 467.795  Positive charged surface: 310.517  Negative charged surface: 157.278  Volume: 239.875
  Hydrophobic surface: 337.162  Hydrophilic surface: 130.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.