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PUBCHEM-ZINC05887812

 MMsINC code: MMs03429970
Type: Ionized
Formula: C5H14NS+
SMILES:   SC(CC)(C[NH3+])C
InChI:   InChI=1/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.24 g/mol  logS: -1.10216  SlogP: 0.3268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232513  Sterimol/B1: 3.02298  Sterimol/B2: 3.12974  Sterimol/B3: 3.60658
  Sterimol/B4: 4.05884  Sterimol/L: 9.5329 
 
 Surface and Volume Properties
  Accessible surface: 307.232  Positive charged surface: 231.722  Negative charged surface: 75.5098  Volume: 134.25
  Hydrophobic surface: 170.579  Hydrophilic surface: 136.653
 
 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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Parent related molecule:


MMs03429969
PUBCHEM-ZINC05887812