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NCID-ZINC01712619

 MMsINC code: MMs02339340
Type: Neutral
Formula: C6H14O2S
SMILES:   S(CC(O)C)CC(O)C
InChI:   InChI=1/C6H14O2S/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.242 g/mol  logS: -0.83176  SlogP: 0.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597422  Sterimol/B1: 2.11426  Sterimol/B2: 2.61145  Sterimol/B3: 3.00178
  Sterimol/B4: 3.62651  Sterimol/L: 12.6348 
 
 Surface and Volume Properties
  Accessible surface: 368.142  Positive charged surface: 266.939  Negative charged surface: 101.203  Volume: 152
  Hydrophobic surface: 208.899  Hydrophilic surface: 159.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.