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APOLLO-ZINC00164169

 MMsINC code: MMs00047479
Type: Neutral
Formula: C13H23N2S+
SMILES:   s1cc([n+](CC)c1NCC1CC1)C(C)(C)C
InChI:   InChI=1/C13H22N2S/c1-5-15-11(13(2,3)4)9-16-12(15)14-8-10-6-7-10/h9-10H,5-8H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.407 g/mol  logS: -2.39695  SlogP: 3.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818369  Sterimol/B1: 2.52438  Sterimol/B2: 2.64794  Sterimol/B3: 4.1511
  Sterimol/B4: 6.69542  Sterimol/L: 14.3826 
 
 Surface and Volume Properties
  Accessible surface: 477.925  Positive charged surface: 310.535  Negative charged surface: 167.39  Volume: 257.625
  Hydrophobic surface: 350.591  Hydrophilic surface: 127.334
 
 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.