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PUBCHEM-ZINC04891632

 MMsINC code: MMs03182001
Type: Neutral
Formula: C22H25FN2O3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1ccc(F)cc1)C(=O)NCCCOC
InChI:   InChI=1/C22H25FN2O3S/c1-15-4-6-16(7-5-15)21(27)25-19(20(26)24-12-3-13-28-2)14-29-22(25)17-8-10-18(23)11-9-17/h4-11,19,22H,3,12-14H2,1-2H3,(H,24,26)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.396 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: 0.0656328  Sterimol/B1: 2.54637  Sterimol/B2: 3.57265  Sterimol/B3: 5.25494
  Sterimol/B4: 8.5082  Sterimol/L: 19.2367 
 
 Surface and Volume Properties
  Accessible surface: 672.287  Positive charged surface: 445.042  Negative charged surface: 227.246  Volume: 385.875
  Hydrophobic surface: 576.585  Hydrophilic surface: 95.702
 
 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.