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PUBCHEM-ZINC01539543

 MMsINC code: MMs02813996
Type: Ionized
Formula: C23H27O2S-
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)/p-1/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -8.41012  SlogP: 5.32952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980339  Sterimol/B1: 2.41014  Sterimol/B2: 3.86331  Sterimol/B3: 4.26789
  Sterimol/B4: 7.95116  Sterimol/L: 17.6305 
 
 Surface and Volume Properties
  Accessible surface: 637.934  Positive charged surface: 364.116  Negative charged surface: 273.818  Volume: 377.125
  Hydrophobic surface: 479.383  Hydrophilic surface: 158.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02813995
PUBCHEM-ZINC01539543