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CHEMDIV-ZINC03022805

 MMsINC code: MMs00903353
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc(C(=O)Nc2ccc(cc2)CC)c(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c1-3-16-8-10-17(11-9-16)24-22(26)19-14-18(12-13-20(19)23)29(27,28)25-21-7-5-4-6-15(21)2/h8-15,21,25H,3-7H2,1-2H3,(H,24,26)/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -6.14988  SlogP: 4.49737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792201  Sterimol/B1: 2.74522  Sterimol/B2: 3.60025  Sterimol/B3: 4.96694
  Sterimol/B4: 8.11598  Sterimol/L: 18.7567 
 
 Surface and Volume Properties
  Accessible surface: 679.213  Positive charged surface: 410.128  Negative charged surface: 269.085  Volume: 391.75
  Hydrophobic surface: 536.799  Hydrophilic surface: 142.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.