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NCID-ZINC05066658

 MMsINC code: MMs02436756
Type: Neutral
Formula: C13H28O4S2
SMILES:   S(C(SCC(C)C)C(O)C(O)C(O)CO)CC(C)C
InChI:   InChI=1/C13H28O4S2/c1-8(2)6-18-13(19-7-9(3)4)12(17)11(16)10(15)5-14/h8-17H,5-7H2,1-4H3/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.495 g/mol  logS: -2.10637  SlogP: 1.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130277  Sterimol/B1: 2.07148  Sterimol/B2: 2.80581  Sterimol/B3: 4.87334
  Sterimol/B4: 10.1803  Sterimol/L: 14.0193 
 
 Surface and Volume Properties
  Accessible surface: 576.074  Positive charged surface: 410.336  Negative charged surface: 165.738  Volume: 308.125
  Hydrophobic surface: 334.184  Hydrophilic surface: 241.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.