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PUBCHEM-ZINC05420325

 MMsINC code: MMs03263773
Type: Neutral
Formula: C9H18O2S2
SMILES:   SC(CC(S)C)CCCCC(O)=O
InChI:   InChI=1/C9H18O2S2/c1-7(12)6-8(13)4-2-3-5-9(10)11/h7-8,12-13H,2-6H2,1H3,(H,10,11)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=49.0042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.373 g/mol  logS: -2.57951  SlogP: 2.6382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485316  Sterimol/B1: 2.46622  Sterimol/B2: 2.88228  Sterimol/B3: 3.21007
  Sterimol/B4: 4.93598  Sterimol/L: 15.6166 
 
 Surface and Volume Properties
  Accessible surface: 449.584  Positive charged surface: 298.609  Negative charged surface: 150.975  Volume: 213.75
  Hydrophobic surface: 267.068  Hydrophilic surface: 182.516
 
 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


MMs03263774
PUBCHEM-ZINC05420325