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PUBCHEM-ZINC05132306

 MMsINC code: MMs03207280
Type: Ionized
Formula: C23H27O2S-
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)/p-1/b16-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -8.79765  SlogP: 5.8341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215216  Sterimol/B1: 2.16539  Sterimol/B2: 2.9708  Sterimol/B3: 5.98831
  Sterimol/B4: 9.43424  Sterimol/L: 14.633 
 
 Surface and Volume Properties
  Accessible surface: 626.607  Positive charged surface: 395.399  Negative charged surface: 231.208  Volume: 379
  Hydrophobic surface: 495.75  Hydrophilic surface: 130.857
 
 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:


MMs03207279
PUBCHEM-ZINC05132306