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PUBCHEM-ZINC06490940

 MMsINC code: MMs03764588
Type: Neutral
Formula: C7H14O3S
SMILES:   S(C)C1C(OC(O)CC1O)C
InChI:   InChI=1/C7H14O3S/c1-4-7(11-2)5(8)3-6(9)10-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=25.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.252 g/mol  logS: -0.87853  SlogP: 0.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166537  Sterimol/B1: 2.14785  Sterimol/B2: 3.16174  Sterimol/B3: 3.24612
  Sterimol/B4: 6.60593  Sterimol/L: 11.2759 
 
 Surface and Volume Properties
  Accessible surface: 363.052  Positive charged surface: 245.826  Negative charged surface: 117.226  Volume: 165.875
  Hydrophobic surface: 213.428  Hydrophilic surface: 149.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.