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PUBCHEM-ZINC06405441

 MMsINC code: MMs03709250
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1cc(nc1C1CCN(CC1)C(OCC#C)=O)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O4S/c1-3-12-28-21(26)24-10-8-16(9-11-24)20-23-18(14-29-20)19(25)22-13-15-4-6-17(27-2)7-5-15/h1,4-7,14,16H,8-13H2,2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -3.72768  SlogP: 3.29731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615839  Sterimol/B1: 2.38173  Sterimol/B2: 4.35733  Sterimol/B3: 4.51167
  Sterimol/B4: 10.0764  Sterimol/L: 20.4853 
 
 Surface and Volume Properties
  Accessible surface: 743.72  Positive charged surface: 464.131  Negative charged surface: 279.589  Volume: 389
  Hydrophobic surface: 605.114  Hydrophilic surface: 138.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.