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NCID-ZINC05161064

 MMsINC code: MMs02445507
Type: Neutral
Formula: C5H10O4S
SMILES:   S1(=O)(=O)CC(O)(C)C(O)C1
InChI:   InChI=1/C5H10O4S/c1-5(7)3-10(8,9)2-4(5)6/h4,6-7H,2-3H2,1H3/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.197 g/mol  logS: 0.22732  SlogP: -1.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353123  Sterimol/B1: 2.49211  Sterimol/B2: 3.86583  Sterimol/B3: 3.96873
  Sterimol/B4: 4.10761  Sterimol/L: 8.53016 
 
 Surface and Volume Properties
  Accessible surface: 310.383  Positive charged surface: 184.753  Negative charged surface: 125.63  Volume: 134.125
  Hydrophobic surface: 140.52  Hydrophilic surface: 169.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.