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PUBCHEM-ZINC05592519

 MMsINC code: MMs03316650
Type: Neutral
Formula: C21H21NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1)CCC
InChI:   InChI=1/C21H21NO3S/c1-3-4-15-7-11-18(12-8-15)25-13-16-5-9-17(10-6-16)20-22-14(2)19(26-20)21(23)24/h5-12H,3-4,13H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -6.69852  SlogP: 5.61459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242772  Sterimol/B1: 3.47841  Sterimol/B2: 3.56049  Sterimol/B3: 3.785
  Sterimol/B4: 4.72185  Sterimol/L: 22.4758 
 
 Surface and Volume Properties
  Accessible surface: 677.721  Positive charged surface: 402.461  Negative charged surface: 275.261  Volume: 353.25
  Hydrophobic surface: 538.689  Hydrophilic surface: 139.032
 
 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


MMs03316651
PUBCHEM-ZINC05592519