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PUBCHEM-ZINC02010497

 MMsINC code: MMs02848754
Type: Ionized
Formula: C5H12NO3S+
SMILES:   S(C(O)C(OC)=O)CC[NH3+]
InChI:   InChI=1/C5H11NO3S/c1-9-4(7)5(8)10-3-2-6/h5,8H,2-3,6H2,1H3/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.221 g/mol  logS: -0.33575  SlogP: -1.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639183  Sterimol/B1: 2.44415  Sterimol/B2: 2.90432  Sterimol/B3: 3.64057
  Sterimol/B4: 3.71834  Sterimol/L: 12.7803 
 
 Surface and Volume Properties
  Accessible surface: 371.127  Positive charged surface: 286.484  Negative charged surface: 84.6436  Volume: 150.75
  Hydrophobic surface: 175.504  Hydrophilic surface: 195.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02848753
PUBCHEM-ZINC02010497