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PUBCHEM-ZINC05831862

 MMsINC code: MMs03405966
Type: Neutral
Formula: C18H24O3S
SMILES:   S(O)(=O)(=O)c1c2c(cccc2)c(cc1CCCC)CCCC
InChI:   InChI=1/C18H24O3S/c1-3-5-9-14-13-15(10-6-4-2)18(22(19,20)21)17-12-8-7-11-16(14)17/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=64.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.453 g/mol  logS: -7.03854  SlogP: 4.20594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742921  Sterimol/B1: 2.28577  Sterimol/B2: 3.28263  Sterimol/B3: 4.17132
  Sterimol/B4: 8.67388  Sterimol/L: 15.742 
 
 Surface and Volume Properties
  Accessible surface: 568.601  Positive charged surface: 346.626  Negative charged surface: 212.336  Volume: 312
  Hydrophobic surface: 435.603  Hydrophilic surface: 132.998
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03405967
PUBCHEM-ZINC05831862