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NCID-ZINC01680379

 MMsINC code: MMs02314641
Type: Neutral
Formula: C8H18O4S
SMILES:   S(OCC(CCCC)CC)(O)(=O)=O
InChI:   InChI=1/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.34024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.294 g/mol  logS: -2.65728  SlogP: 1.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970156  Sterimol/B1: 2.98675  Sterimol/B2: 3.16872  Sterimol/B3: 3.3929
  Sterimol/B4: 6.92389  Sterimol/L: 12.6575 
 
 Surface and Volume Properties
  Accessible surface: 431.348  Positive charged surface: 274.388  Negative charged surface: 156.96  Volume: 196.125
  Hydrophobic surface: 251.913  Hydrophilic surface: 179.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02314642
NCID-ZINC01680379