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PUBCHEM-ZINC05131917

 MMsINC code: MMs03206843
Type: Neutral
Formula: C3H5ClO5S
SMILES:   ClCC(S(O)(=O)=O)C(O)=O
InChI:   InChI=1/C3H5ClO5S/c4-1-2(3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.587 g/mol  logS: -0.37221  SlogP: -0.9995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180403  Sterimol/B1: 2.8248  Sterimol/B2: 3.05385  Sterimol/B3: 3.20638
  Sterimol/B4: 5.38478  Sterimol/L: 9.31604 
 
 Surface and Volume Properties
  Accessible surface: 305.169  Positive charged surface: 130.946  Negative charged surface: 174.223  Volume: 122.625
  Hydrophobic surface: 54.9228  Hydrophilic surface: 250.2462
 
 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


MMs03206844
PUBCHEM-ZINC05131917