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CHEMDIV-ZINC06811088

 MMsINC code: MMs01038772
Type: Neutral
Formula: C22H26FNO4S
SMILES:   S1(=O)(=O)CC(N(Cc2ccccc2F)C(=O)C(Oc2ccc(cc2)CC)C)CC1
InChI:   InChI=1/C22H26FNO4S/c1-3-17-8-10-20(11-9-17)28-16(2)22(25)24(19-12-13-29(26,27)15-19)14-18-6-4-5-7-21(18)23/h4-11,16,19H,3,12-15H2,1-2H3/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.517 g/mol  logS: -5.34285  SlogP: 3.63767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170467  Sterimol/B1: 3.4059  Sterimol/B2: 5.46483  Sterimol/B3: 5.65861
  Sterimol/B4: 7.75205  Sterimol/L: 14.693 
 
 Surface and Volume Properties
  Accessible surface: 648.298  Positive charged surface: 361.673  Negative charged surface: 286.625  Volume: 380.625
  Hydrophobic surface: 512.544  Hydrophilic surface: 135.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.