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PUBCHEM-ZINC05112936

 MMsINC code: MMs03201361
Type: Neutral
Formula: C6H10O4S
SMILES:   SCC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C6H10O4S/c7-5(8)2-1-4(3-11)6(9)10/h4,11H,1-3H2,(H,7,8)(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=7.74529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.208 g/mol  logS: -0.41085  SlogP: 0.4818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792163  Sterimol/B1: 2.78555  Sterimol/B2: 3.03326  Sterimol/B3: 3.33832
  Sterimol/B4: 4.86215  Sterimol/L: 11.2953 
 
 Surface and Volume Properties
  Accessible surface: 357.743  Positive charged surface: 217.902  Negative charged surface: 139.84  Volume: 152.125
  Hydrophobic surface: 129.389  Hydrophilic surface: 228.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03201362
PUBCHEM-ZINC05112936