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PUBCHEM-ZINC06357303

 MMsINC code: MMs03683635
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1cc(nc1C1CCN(CC1)C(OC(C)(C)C)=O)C(=O)NC1(CCCCC1)C#C
InChI:   InChI=1/C22H31N3O3S/c1-5-22(11-7-6-8-12-22)24-18(26)17-15-29-19(23-17)16-9-13-25(14-10-16)20(27)28-21(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.36217  SlogP: 4.32351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047275  Sterimol/B1: 2.97391  Sterimol/B2: 3.233  Sterimol/B3: 4.8313
  Sterimol/B4: 6.04704  Sterimol/L: 21.0282 
 
 Surface and Volume Properties
  Accessible surface: 731.745  Positive charged surface: 496.006  Negative charged surface: 235.738  Volume: 408.5
  Hydrophobic surface: 622.216  Hydrophilic surface: 109.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.