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PUBCHEM-ZINC05299036

 MMsINC code: MMs03235528
Type: Neutral
Formula: C5H14NS+
SMILES:   SCC[N+](C)(C)C
InChI:   InChI=1/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.24 g/mol  logS: -0.34651  SlogP: 0.6224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.343051  Sterimol/B1: 2.13641  Sterimol/B2: 2.37501  Sterimol/B3: 3.9457
  Sterimol/B4: 4.77412  Sterimol/L: 9.81004 
 
 Surface and Volume Properties
  Accessible surface: 309.398  Positive charged surface: 253.237  Negative charged surface: 56.1609  Volume: 133.625
  Hydrophobic surface: 196.937  Hydrophilic surface: 112.461
 
 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.