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PUBCHEM-ZINC05592525

 MMsINC code: MMs03316662
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cc(ccc1C(C)(C)C)C
InChI:   InChI=1/C23H25NO3S/c1-14-6-11-18(23(3,4)5)19(12-14)27-13-16-7-9-17(10-8-16)21-24-15(2)20(28-21)22(25)26/h6-12H,13H2,1-5H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -7.37421  SlogP: 6.26804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658087  Sterimol/B1: 2.19892  Sterimol/B2: 4.19362  Sterimol/B3: 4.21107
  Sterimol/B4: 8.74759  Sterimol/L: 19.4361 
 
 Surface and Volume Properties
  Accessible surface: 684.977  Positive charged surface: 402.06  Negative charged surface: 282.917  Volume: 388
  Hydrophobic surface: 524.589  Hydrophilic surface: 160.388
 
 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


MMs03316663
PUBCHEM-ZINC05592525