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PUBCHEM-ZINC05592515

 MMsINC code: MMs03316642
Type: Neutral
Formula: C21H21NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H21NO3S/c1-13(2)16-8-10-18(11-9-16)25-12-15-4-6-17(7-5-15)20-22-14(3)19(26-20)21(23)24/h4-11,13H,12H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -6.69852  SlogP: 5.78552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258449  Sterimol/B1: 2.34428  Sterimol/B2: 3.36268  Sterimol/B3: 3.90685
  Sterimol/B4: 6.06839  Sterimol/L: 21.5323 
 
 Surface and Volume Properties
  Accessible surface: 661.387  Positive charged surface: 389.194  Negative charged surface: 272.193  Volume: 356.125
  Hydrophobic surface: 506.632  Hydrophilic surface: 154.755
 
 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


MMs03316643
PUBCHEM-ZINC05592515