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PUBCHEM-ZINC05131755

 MMsINC code: MMs03206635
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.6459 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: 0.175993  Sterimol/B1: 2.85989  Sterimol/B2: 3.08003  Sterimol/B3: 3.20686
  Sterimol/B4: 5.4079  Sterimol/L: 9.32158 
 
 Surface and Volume Properties
  Accessible surface: 307.411  Positive charged surface: 131.851  Negative charged surface: 175.561  Volume: 122.25
  Hydrophobic surface: 54.4931  Hydrophilic surface: 252.9179
 
 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


MMs03206636
PUBCHEM-ZINC05131755