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CHEMDIV-ZINC06895165

 MMsINC code: MMs01057259
Type: Neutral
Formula: C13H22NS+
SMILES:   s1cc(C[NH+]2CCCCC2)c(CC)c1C
InChI:   InChI=1/C13H21NS/c1-3-13-11(2)15-10-12(13)9-14-7-5-4-6-8-14/h10H,3-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.50618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -2.62892  SlogP: 2.45409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17445  Sterimol/B1: 2.5154  Sterimol/B2: 3.5878  Sterimol/B3: 4.07667
  Sterimol/B4: 7.05149  Sterimol/L: 12.75 
 
 Surface and Volume Properties
  Accessible surface: 448.103  Positive charged surface: 322.845  Negative charged surface: 125.257  Volume: 246
  Hydrophobic surface: 415.145  Hydrophilic surface: 32.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01057260
CHEMDIV-ZINC06895165