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NCID-ZINC05179902

 MMsINC code: MMs02446274
Type: Neutral
Formula: C9H16O4S
SMILES:   S1CC1C1OCC(OC(O)(C)C)C1O
InChI:   InChI=1/C9H16O4S/c1-9(2,11)13-5-3-12-8(7(5)10)6-4-14-6/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=63.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.289 g/mol  logS: -1.47068  SlogP: -0.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143952  Sterimol/B1: 2.43827  Sterimol/B2: 2.49326  Sterimol/B3: 4.99074
  Sterimol/B4: 5.29249  Sterimol/L: 12.8532 
 
 Surface and Volume Properties
  Accessible surface: 423.807  Positive charged surface: 258.546  Negative charged surface: 165.26  Volume: 203.5
  Hydrophobic surface: 239.979  Hydrophilic surface: 183.828
 
 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.