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ASINEX-ZINC04847967

 MMsINC code: MMs00378328
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)CCOC
InChI:   InChI=1/C22H27FN2O3S/c1-28-14-13-25(22(27)19-8-5-15-29-19)20(16-9-11-17(23)12-10-16)21(26)24-18-6-3-2-4-7-18/h5,8-12,15,18,20H,2-4,6-7,13-14H2,1H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -5.08092  SlogP: 4.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111027  Sterimol/B1: 2.13627  Sterimol/B2: 3.12453  Sterimol/B3: 4.6658
  Sterimol/B4: 11.0822  Sterimol/L: 17.0623 
 
 Surface and Volume Properties
  Accessible surface: 660.143  Positive charged surface: 443.21  Negative charged surface: 216.933  Volume: 390.875
  Hydrophobic surface: 624.391  Hydrophilic surface: 35.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.