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PUBCHEM-ZINC05592522

 MMsINC code: MMs03316656
Type: Neutral
Formula: C24H27NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1C(C)(C)C)CC
InChI:   InChI=1/C24H27NO3S/c1-6-16-9-12-20(19(13-16)24(3,4)5)28-14-17-7-10-18(11-8-17)22-25-15(2)21(29-22)23(26)27/h7-13H,6,14H2,1-5H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -7.88943  SlogP: 6.52199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597756  Sterimol/B1: 3.30753  Sterimol/B2: 3.39556  Sterimol/B3: 5.10285
  Sterimol/B4: 6.54046  Sterimol/L: 21.4759 
 
 Surface and Volume Properties
  Accessible surface: 717.795  Positive charged surface: 433.483  Negative charged surface: 284.312  Volume: 406.625
  Hydrophobic surface: 533.856  Hydrophilic surface: 183.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03316657
PUBCHEM-ZINC05592522