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NCID-ZINC04696716

 MMsINC code: MMs02394212
Type: Neutral
Formula: C8H16O4S
SMILES:   S(CC)C1C(O)C(OC1CO)OC
InChI:   InChI=1/C8H16O4S/c1-3-13-7-5(4-9)12-8(11-2)6(7)10/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=72.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.278 g/mol  logS: -0.8194  SlogP: -0.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133152  Sterimol/B1: 2.4827  Sterimol/B2: 3.2472  Sterimol/B3: 4.07999
  Sterimol/B4: 6.35545  Sterimol/L: 12.1149 
 
 Surface and Volume Properties
  Accessible surface: 417.66  Positive charged surface: 345.101  Negative charged surface: 72.5588  Volume: 193.75
  Hydrophobic surface: 282.437  Hydrophilic surface: 135.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.