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PUBCHEM-ZINC01051127

 MMsINC code: MMs02761267
Type: Neutral
Formula: C20H23FN2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(OC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C20H23FN2O4S/c1-27-18-8-4-15(5-9-18)13-22-20(24)16-3-2-12-23(14-16)28(25,26)19-10-6-17(21)7-11-19/h4-11,16H,2-3,12-14H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.478 g/mol  logS: -3.89313  SlogP: 2.8178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938644  Sterimol/B1: 3.54966  Sterimol/B2: 4.36765  Sterimol/B3: 4.78353
  Sterimol/B4: 6.70904  Sterimol/L: 17.5694 
 
 Surface and Volume Properties
  Accessible surface: 663.664  Positive charged surface: 407.923  Negative charged surface: 255.741  Volume: 367
  Hydrophobic surface: 552.743  Hydrophilic surface: 110.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.