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PUBCHEM-ZINC06411661

 MMsINC code: MMs03714857
Type: Neutral
Formula: C4H8O5S
SMILES:   S(O)(=O)(=O)C(CC)C(O)=O
InChI:   InChI=1/C4H8O5S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.169 g/mol  logS: -0.13591  SlogP: -0.8283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184268  Sterimol/B1: 2.41907  Sterimol/B2: 2.80046  Sterimol/B3: 3.42252
  Sterimol/B4: 5.89098  Sterimol/L: 8.85593 
 
 Surface and Volume Properties
  Accessible surface: 306.184  Positive charged surface: 163.826  Negative charged surface: 142.357  Volume: 125.875
  Hydrophobic surface: 95.5643  Hydrophilic surface: 210.6197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03714858
PUBCHEM-ZINC06411661