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PUBCHEM-ZINC05592517

MMsINC code: MMs03316646

Type: Neutral
Formula: C21H21NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccccc1C(C)C
InChI:   InChI=1/C21H21NO3S/c1-13(2)17-6-4-5-7-18(17)25-12-15-8-10-16(11-9-15)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)=82.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -6.38507  SlogP: 5.78552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700254  Sterimol/B1: 2.35252  Sterimol/B2: 4.549  Sterimol/B3: 5.12431
  Sterimol/B4: 6.0674  Sterimol/L: 19.3382 
 
 Surface and Volume Properties
  Accessible surface: 657.077  Positive charged surface: 387.292  Negative charged surface: 269.785  Volume: 355.875
  Hydrophobic surface: 507.026  Hydrophilic surface: 150.051
 
 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


MMs03316647
PUBCHEM-ZINC05592517