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NCID-ZINC01682428

 MMsINC code: MMs02316170
Type: Neutral
Formula: C5H14NS+
SMILES:   S(C[N+](C)(C)C)C
InChI:   InChI=1/C5H14NS/c1-6(2,3)5-7-4/h5H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.24 g/mol  logS: -0.05543  SlogP: 1.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331432  Sterimol/B1: 2.06951  Sterimol/B2: 3.23267  Sterimol/B3: 3.83057
  Sterimol/B4: 4.70626  Sterimol/L: 9.26158 
 
 Surface and Volume Properties
  Accessible surface: 299.192  Positive charged surface: 240.905  Negative charged surface: 58.2878  Volume: 134.375
  Hydrophobic surface: 208.298  Hydrophilic surface: 90.894
 
 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: no related molecules available.