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PUBCHEM-ZINC05821121

 MMsINC code: MMs03400150
Type: Ionized
Formula: C20H27O3S-
SMILES:   S(=O)(=O)([O-])c1c2c(cc(CCCCC)c1CCCCC)cccc2
InChI:   InChI=1/C20H28O3S/c1-3-5-7-11-16-15-17-12-9-10-14-19(17)20(24(21,22)23)18(16)13-8-6-4-2/h9-10,12,14-15H,3-8,11,13H2,1-2H3,(H,21,22,23)/p-1

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Potential Energy
Epot(MMFF94)=59.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -8.1405  SlogP: 5.20924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957718  Sterimol/B1: 2.19303  Sterimol/B2: 3.79702  Sterimol/B3: 3.99499
  Sterimol/B4: 11.4921  Sterimol/L: 14.9223 
 
 Surface and Volume Properties
  Accessible surface: 626.016  Positive charged surface: 383.661  Negative charged surface: 233.057  Volume: 351.75
  Hydrophobic surface: 496.868  Hydrophilic surface: 129.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03400149
PUBCHEM-ZINC05821121