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NCID-ZINC04721225

 MMsINC code: MMs02396970
Type: Neutral
Formula: C6H14NS+
SMILES:   S1CC1C[N+](C)(C)C
InChI:   InChI=1/C6H14NS/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.251 g/mol  logS: -0.49877  SlogP: 0.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316879  Sterimol/B1: 2.21564  Sterimol/B2: 2.3949  Sterimol/B3: 4.00375
  Sterimol/B4: 4.89481  Sterimol/L: 9.58804 
 
 Surface and Volume Properties
  Accessible surface: 320.394  Positive charged surface: 246.052  Negative charged surface: 74.3418  Volume: 143.375
  Hydrophobic surface: 212.33  Hydrophilic surface: 108.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.