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PUBCHEM-ZINC05887924

 MMsINC code: MMs03430057
Type: Ionized
Formula: C5H12NO2S+
SMILES:   SC(CC(OC)=O)C[NH3+]
InChI:   InChI=1/C5H11NO2S/c1-8-5(7)2-4(9)3-6/h4,9H,2-3,6H2,1H3/p+1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=9.23806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.222 g/mol  logS: -0.53606  SlogP: -0.9102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.093734  Sterimol/B1: 3.05601  Sterimol/B2: 3.08235  Sterimol/B3: 3.09964
  Sterimol/B4: 3.90989  Sterimol/L: 11.6868 
 
 Surface and Volume Properties
  Accessible surface: 347.589  Positive charged surface: 265.7  Negative charged surface: 81.8885  Volume: 143.75
  Hydrophobic surface: 191.603  Hydrophilic surface: 155.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03430056
PUBCHEM-ZINC05887924