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PUBCHEM-ZINC02169381

 MMsINC code: MMs02879672
Type: Ionized
Formula: C5H11O4S-
SMILES:   S(=O)(=O)([O-])C(O)C(C)(C)C
InChI:   InChI=1/C5H12O4S/c1-5(2,3)4(6)10(7,8)9/h4,6H,1-3H3,(H,7,8,9)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=44.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.205 g/mol  logS: -0.29332  SlogP: -0.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452449  Sterimol/B1: 2.13565  Sterimol/B2: 3.41233  Sterimol/B3: 3.88104
  Sterimol/B4: 4.85164  Sterimol/L: 9.26606 
 
 Surface and Volume Properties
  Accessible surface: 311.309  Positive charged surface: 161.483  Negative charged surface: 149.826  Volume: 141.5
  Hydrophobic surface: 137.99  Hydrophilic surface: 173.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02879671
PUBCHEM-ZINC02169381