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PUBCHEM-ZINC05921854

 MMsINC code: MMs03444197
Type: Neutral
Formula: C7H14O4S
SMILES:   S(CC(O)C(O)C(O)C=O)CC
InChI:   InChI=1/C7H14O4S/c1-2-12-4-6(10)7(11)5(9)3-8/h3,5-7,9-11H,2,4H2,1H3/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=52.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.251 g/mol  logS: -0.33456  SlogP: -0.9789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0564348  Sterimol/B1: 2.72867  Sterimol/B2: 3.13202  Sterimol/B3: 3.31386
  Sterimol/B4: 3.67346  Sterimol/L: 14.0331 
 
 Surface and Volume Properties
  Accessible surface: 395.153  Positive charged surface: 268.308  Negative charged surface: 126.845  Volume: 179.5
  Hydrophobic surface: 183.559  Hydrophilic surface: 211.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.