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PUBCHEM-ZINC05132306

 MMsINC code: MMs03207279
Type: Neutral
Formula: C23H28O2S
SMILES:   S(O)(=O)c1ccc(cc1)\C=C(/C)\c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C23H28O2S/c1-16(14-17-6-9-19(10-7-17)26(24)25)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)/b16-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -8.72613  SlogP: 5.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22796  Sterimol/B1: 2.07241  Sterimol/B2: 3.38382  Sterimol/B3: 5.62198
  Sterimol/B4: 9.70627  Sterimol/L: 13.2831 
 
 Surface and Volume Properties
  Accessible surface: 602.843  Positive charged surface: 384.958  Negative charged surface: 217.885  Volume: 371.375
  Hydrophobic surface: 430.628  Hydrophilic surface: 172.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03207280
PUBCHEM-ZINC05132306