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PUBCHEM-ZINC06067211

 MMsINC code: MMs03520149
Type: Ionized
Formula: C4H8NO4S-
SMILES:   S(=O)([O-])CC([NH3+])(C(=O)[O-])C
InChI:   InChI=1/C4H9NO4S/c1-4(5,3(6)7)2-10(8)9/h2,5H2,1H3,(H,6,7)(H,8,9)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.84214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.177 g/mol  logS: -0.08256  SlogP: -3.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.527081  Sterimol/B1: 2.31827  Sterimol/B2: 2.72475  Sterimol/B3: 3.96708
  Sterimol/B4: 4.92735  Sterimol/L: 9.02302 
 
 Surface and Volume Properties
  Accessible surface: 302.635  Positive charged surface: 156.307  Negative charged surface: 146.328  Volume: 129.125
  Hydrophobic surface: 105.452  Hydrophilic surface: 197.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03520148
PUBCHEM-ZINC06067211