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PUBCHEM-ZINC06403322

 MMsINC code: MMs03707936
Type: Ionized
Formula: C5H11NO2S
SMILES:   [S-]CC([NH3+])C(OCC)=O
InChI:   InChI=1/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.86202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.214 g/mol  logS: -1.11515  SlogP: -1.2931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823961  Sterimol/B1: 2.7747  Sterimol/B2: 3.04783  Sterimol/B3: 3.70122
  Sterimol/B4: 3.87463  Sterimol/L: 11.6088 
 
 Surface and Volume Properties
  Accessible surface: 345.435  Positive charged surface: 218.474  Negative charged surface: 126.961  Volume: 140.5
  Hydrophobic surface: 164.692  Hydrophilic surface: 180.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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:


MMs03707935
PUBCHEM-ZINC06403322