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PUBCHEM-ZINC02049819

 MMsINC code: MMs02866229
Type: Neutral
Formula: C23H27NO2S
SMILES:   S1Cc2c(cccc2)\C(\c2c1cccc2)=C\CCN(CCCOC(=O)C)C
InChI:   InChI=1/C23H27NO2S/c1-18(25)26-16-8-15-24(2)14-7-12-21-20-10-4-3-9-19(20)17-27-23-13-6-5-11-22(21)23/h3-6,9-13H,7-8,14-17H2,1-2H3/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -5.18266  SlogP: 5.08279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633825  Sterimol/B1: 3.00034  Sterimol/B2: 5.02037  Sterimol/B3: 5.90449
  Sterimol/B4: 5.90848  Sterimol/L: 19.9968 
 
 Surface and Volume Properties
  Accessible surface: 690.677  Positive charged surface: 457.841  Negative charged surface: 232.836  Volume: 387.75
  Hydrophobic surface: 595.278  Hydrophilic surface: 95.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02866230
PUBCHEM-ZINC02049819