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CHEMDIV-ZINC03024504

 MMsINC code: MMs00903991
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc(C(=O)Nc2ccccc2CC)c(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c1-3-16-9-5-7-11-21(16)24-22(26)18-14-17(12-13-19(18)23)29(27,28)25-20-10-6-4-8-15(20)2/h5,7,9,11-15,20,25H,3-4,6,8,10H2,1-2H3,(H,24,26)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -5.83643  SlogP: 4.49737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973276  Sterimol/B1: 2.27865  Sterimol/B2: 3.47746  Sterimol/B3: 5.68685
  Sterimol/B4: 8.31011  Sterimol/L: 17.9782 
 
 Surface and Volume Properties
  Accessible surface: 648.522  Positive charged surface: 388.333  Negative charged surface: 260.189  Volume: 389.125
  Hydrophobic surface: 519.296  Hydrophilic surface: 129.226
 
 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.