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PUBCHEM-ZINC05132304

 MMsINC code: MMs03207276
Type: Neutral
Formula: C23H28O3S
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)/b16-14-

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Potential Energy
Epot(MMFF94)=113.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -8.57665  SlogP: 5.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242147  Sterimol/B1: 2.15081  Sterimol/B2: 3.93934  Sterimol/B3: 5.45646
  Sterimol/B4: 9.71829  Sterimol/L: 13.398 
 
 Surface and Volume Properties
  Accessible surface: 607.082  Positive charged surface: 355.831  Negative charged surface: 251.251  Volume: 377.875
  Hydrophobic surface: 426.589  Hydrophilic surface: 180.493
 
 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


MMs03207277
PUBCHEM-ZINC05132304