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ENAMINE-ZINC03552384

 MMsINC code: MMs01504297
Type: Neutral
Formula: C23H29FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2c(cccc2C(C)C)C(C)C)c(F)cc1
InChI:   InChI=1/C23H29FN2O4S/c1-15(2)18-6-5-7-19(16(3)4)22(18)25-23(27)20-14-17(8-9-21(20)24)31(28,29)26-10-12-30-13-11-26/h5-9,14-16H,10-13H2,1-4H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.559 g/mol  logS: -6.23671  SlogP: 4.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193062  Sterimol/B1: 2.87564  Sterimol/B2: 3.13156  Sterimol/B3: 7.69692
  Sterimol/B4: 8.76566  Sterimol/L: 16.9789 
 
 Surface and Volume Properties
  Accessible surface: 707.802  Positive charged surface: 457.492  Negative charged surface: 250.31  Volume: 414.75
  Hydrophobic surface: 551.59  Hydrophilic surface: 156.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.