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PUBCHEM-ZINC05558083

 MMsINC code: MMs03306506
Type: Ionized
Formula: C5H12NO2S+
SMILES:   S(CC([NH3+])C(OC)=O)C
InChI:   InChI=1/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/p+1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.222 g/mol  logS: -0.65756  SlogP: -0.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770025  Sterimol/B1: 2.41706  Sterimol/B2: 2.68918  Sterimol/B3: 3.02294
  Sterimol/B4: 5.42531  Sterimol/L: 11.5705 
 
 Surface and Volume Properties
  Accessible surface: 350.186  Positive charged surface: 262.488  Negative charged surface: 87.6979  Volume: 144.875
  Hydrophobic surface: 220.693  Hydrophilic surface: 129.493
 
 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:


MMs03306505
PUBCHEM-ZINC05558083