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PUBCHEM-ZINC01539543

 MMsINC code: MMs02813995
Type: Neutral
Formula: C23H28O2S
SMILES:   s1cc(cc1\C=C(\C)/c1cc2c(cc1C)C(CCC2(C)C)(C)C)C(O)=O
InChI:   InChI=1/C23H28O2S/c1-14(9-17-11-16(13-26-17)21(24)25)18-12-20-19(10-15(18)2)22(3,4)7-8-23(20,5)6/h9-13H,7-8H2,1-6H3,(H,24,25)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -8.14967  SlogP: 6.66422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961649  Sterimol/B1: 2.13567  Sterimol/B2: 3.98674  Sterimol/B3: 4.15526
  Sterimol/B4: 8.26583  Sterimol/L: 17.8938 
 
 Surface and Volume Properties
  Accessible surface: 632.677  Positive charged surface: 374.027  Negative charged surface: 258.651  Volume: 374.125
  Hydrophobic surface: 462.84  Hydrophilic surface: 169.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02813996
PUBCHEM-ZINC01539543