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NCID-ZINC05023579

 MMsINC code: MMs02429270
Type: Neutral
Formula: C9H16O4S
SMILES:   S(CC1OC2OC(OC2C1O)(C)C)C
InChI:   InChI=1/C9H16O4S/c1-9(2)12-7-6(10)5(4-14-3)11-8(7)13-9/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=81.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.289 g/mol  logS: -1.69659  SlogP: 0.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882802  Sterimol/B1: 2.15182  Sterimol/B2: 2.63082  Sterimol/B3: 4.03463
  Sterimol/B4: 5.91904  Sterimol/L: 13.5722 
 
 Surface and Volume Properties
  Accessible surface: 429.087  Positive charged surface: 281.521  Negative charged surface: 147.566  Volume: 201.125
  Hydrophobic surface: 257.566  Hydrophilic surface: 171.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.