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NCID-ZINC01758064

 MMsINC code: MMs02365762
Type: Neutral
Formula: C8H14O5S
SMILES:   S(=O)(=O)(CC(=O)C(C)(C)C)CC(O)=O
InChI:   InChI=1/C8H14O5S/c1-8(2,3)6(9)4-14(12,13)5-7(10)11/h4-5H2,1-3H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=5.18012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.261 g/mol  logS: -0.64157  SlogP: 0.101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100536  Sterimol/B1: 2.42605  Sterimol/B2: 3.62392  Sterimol/B3: 3.62439
  Sterimol/B4: 4.26878  Sterimol/L: 13.5443 
 
 Surface and Volume Properties
  Accessible surface: 410.327  Positive charged surface: 237.607  Negative charged surface: 172.721  Volume: 191.625
  Hydrophobic surface: 186.605  Hydrophilic surface: 223.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02365763
NCID-ZINC01758064