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NCID-ZINC01764769

 MMsINC code: MMs02369170
Type: Neutral
Formula: C4H8O5S
SMILES:   S(O)(=O)(=O)C(CC(O)=O)C
InChI:   InChI=1/C4H8O5S/c1-3(2-4(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)=-5.05525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.169 g/mol  logS: 0.18394  SlogP: -0.8283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153612  Sterimol/B1: 2.43424  Sterimol/B2: 2.86286  Sterimol/B3: 3.57816
  Sterimol/B4: 5.52853  Sterimol/L: 9.25959 
 
 Surface and Volume Properties
  Accessible surface: 311.338  Positive charged surface: 174.521  Negative charged surface: 136.817  Volume: 125.125
  Hydrophobic surface: 98.9704  Hydrophilic surface: 212.3676
 
 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


MMs02369171
NCID-ZINC01764769