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PUBCHEM-ZINC06384976

 MMsINC code: MMs03699245
Type: Ionized
Formula: C4H8NO5S-
SMILES:   S(=O)(=O)([O-])CC(N)C(OC)=O
InChI:   InChI=1/C4H9NO5S/c1-10-4(6)3(5)2-11(7,8)9/h3H,2,5H2,1H3,(H,7,8,9)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=18.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.176 g/mol  logS: 0.21786  SlogP: -1.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101514  Sterimol/B1: 3.14739  Sterimol/B2: 3.29962  Sterimol/B3: 3.30085
  Sterimol/B4: 4.47225  Sterimol/L: 10.2353 
 
 Surface and Volume Properties
  Accessible surface: 336.613  Positive charged surface: 183.971  Negative charged surface: 152.643  Volume: 135.875
  Hydrophobic surface: 137.954  Hydrophilic surface: 198.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  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:


MMs03699244
PUBCHEM-ZINC06384976