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ENAMINE-ZINC03349495

 MMsINC code: MMs01388655
Type: Neutral
Formula: C23H22FN3O6S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1F)C(=O)N1CCN(CC1)C(=O)c1occc1
InChI:   InChI=1/C23H22FN3O6S/c1-32-19-6-3-2-5-18(19)25-34(30,31)21-15-16(8-9-17(21)24)22(28)26-10-12-27(13-11-26)23(29)20-7-4-14-33-20/h2-9,14-15,25H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.508 g/mol  logS: -5.16711  SlogP: 2.8263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071692  Sterimol/B1: 2.16613  Sterimol/B2: 2.41345  Sterimol/B3: 6.39766
  Sterimol/B4: 7.35646  Sterimol/L: 20.7533 
 
 Surface and Volume Properties
  Accessible surface: 714.68  Positive charged surface: 437.6  Negative charged surface: 277.08  Volume: 415.75
  Hydrophobic surface: 559.143  Hydrophilic surface: 155.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.