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PUBCHEM-ZINC05837371

 MMsINC code: MMs03408731
Type: Neutral
Formula: C16H20O3S3
SMILES:   S(CCC)c1cc2cc(SCCC)ccc2cc1S(O)(=O)=O
InChI:   InChI=1/C16H20O3S3/c1-3-7-20-14-6-5-12-11-16(22(17,18)19)15(21-8-4-2)10-13(12)9-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=47.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.531 g/mol  logS: -6.41359  SlogP: 4.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015532  Sterimol/B1: 2.48463  Sterimol/B2: 3.31558  Sterimol/B3: 4.68395
  Sterimol/B4: 7.47985  Sterimol/L: 17.8417 
 
 Surface and Volume Properties
  Accessible surface: 605.651  Positive charged surface: 335.094  Negative charged surface: 260.594  Volume: 319.75
  Hydrophobic surface: 390.898  Hydrophilic surface: 214.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03408732
PUBCHEM-ZINC05837371