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CHEMDIV-ZINC02940955

 MMsINC code: MMs00895476
Type: Neutral
Formula: C22H28FNO4S
SMILES:   S(=O)(=O)(Cc1ccccc1F)CCC(=O)NC(C)c1ccc(OCCCC)cc1
InChI:   InChI=1/C22H28FNO4S/c1-3-4-14-28-20-11-9-18(10-12-20)17(2)24-22(25)13-15-29(26,27)16-19-7-5-6-8-21(19)23/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.533 g/mol  logS: -5.00877  SlogP: 4.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289255  Sterimol/B1: 2.32103  Sterimol/B2: 3.39426  Sterimol/B3: 3.84175
  Sterimol/B4: 8.54309  Sterimol/L: 23.7927 
 
 Surface and Volume Properties
  Accessible surface: 757.318  Positive charged surface: 467.402  Negative charged surface: 289.916  Volume: 400.375
  Hydrophobic surface: 621.778  Hydrophilic surface: 135.54
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.