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PUBCHEM-ZINC04955124

 MMsINC code: MMs03186022
Type: Neutral
Formula: C22H25FN2O3S
SMILES:   S1CC(N(C(=O)c2cc(ccc2)C)C1c1cc(F)ccc1)C(=O)NCCCOC
InChI:   InChI=1/C22H25FN2O3S/c1-15-6-3-7-16(12-15)21(27)25-19(20(26)24-10-5-11-28-2)14-29-22(25)17-8-4-9-18(23)13-17/h3-4,6-9,12-13,19,22H,5,10-11,14H2,1-2H3,(H,24,26)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.517 g/mol  logS: -5.50025  SlogP: 3.63872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736306  Sterimol/B1: 2.08981  Sterimol/B2: 4.39052  Sterimol/B3: 4.90426
  Sterimol/B4: 10.0433  Sterimol/L: 18.7083 
 
 Surface and Volume Properties
  Accessible surface: 687.879  Positive charged surface: 450.851  Negative charged surface: 237.028  Volume: 385.125
  Hydrophobic surface: 590.259  Hydrophilic surface: 97.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.