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PUBCHEM-ZINC05132304

 MMsINC code: MMs03207277
Type: Ionized
Formula: C23H27O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)\C=C(/C)\c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C23H28O3S/c1-16(14-17-6-9-19(10-7-17)27(24,25)26)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,24,25,26)/p-1/b16-14-

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Potential Energy
Epot(MMFF94)=97.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -8.64817  SlogP: 5.5002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239616  Sterimol/B1: 2.04171  Sterimol/B2: 4.15646  Sterimol/B3: 5.07767
  Sterimol/B4: 10.0727  Sterimol/L: 14.9256 
 
 Surface and Volume Properties
  Accessible surface: 605.179  Positive charged surface: 355.519  Negative charged surface: 249.66  Volume: 382.375
  Hydrophobic surface: 449.983  Hydrophilic surface: 155.196
 
 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:


MMs03207276
PUBCHEM-ZINC05132304