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CHEMDIV-ZINC03022824

 MMsINC code: MMs00903361
Type: Neutral
Formula: C23H27FN2O4S
SMILES:   S(=O)(=O)(NCCC=1CCCCC=1)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1
InChI:   InChI=1/C23H27FN2O4S/c1-2-30-19-10-8-18(9-11-19)26-23(27)21-16-20(12-13-22(21)24)31(28,29)25-15-14-17-6-4-3-5-7-17/h6,8-13,16,25H,2-5,7,14-15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.543 g/mol  logS: -5.83277  SlogP: 4.6455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621167  Sterimol/B1: 2.78594  Sterimol/B2: 3.634  Sterimol/B3: 5.5872
  Sterimol/B4: 7.7266  Sterimol/L: 22.3527 
 
 Surface and Volume Properties
  Accessible surface: 756.078  Positive charged surface: 469.437  Negative charged surface: 286.641  Volume: 413.75
  Hydrophobic surface: 596.194  Hydrophilic surface: 159.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.