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PUBCHEM-ZINC06067211

 MMsINC code: MMs03520148
Type: Neutral
Formula: C4H9NO4S
SMILES:   S(O)(=O)CC(N)(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)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.185 g/mol  logS: 0.22502  SlogP: -1.5556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265493  Sterimol/B1: 2.04429  Sterimol/B2: 2.56883  Sterimol/B3: 4.13694
  Sterimol/B4: 4.66576  Sterimol/L: 10.5015 
 
 Surface and Volume Properties
  Accessible surface: 314.532  Positive charged surface: 198.938  Negative charged surface: 115.594  Volume: 132
  Hydrophobic surface: 73.7255  Hydrophilic surface: 240.8065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03520149
PUBCHEM-ZINC06067211