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ENAMINE-ZINC03303431

MMsINC code: MMs01359788

Type: Neutral
Formula: C23H19FN2O6S2
SMILES:   S(=O)(=O)(\C(=C\c1oc(cc1)-c1ccc(S(=O)(=O)N2CCOCC2)cc1)\C#N)c
1ccc(F)cc1
InChI:   InChI=1/C23H19FN2O6S2/c24-18-3-8-20(9-4-18)33(27,28)22(16-25)15-19-5-10-23(32-19)17-1-6-21(7-2-17)34(29,30)26-11-13-31-14-12-26/h1-10,15H,11-14H2/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.543 g/mol  logS: -6.88898  SlogP: 3.44498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542531  Sterimol/B1: 3.22836  Sterimol/B2: 5.07455  Sterimol/B3: 5.36394
  Sterimol/B4: 6.6111  Sterimol/L: 18.8158 
 
 Surface and Volume Properties
  Accessible surface: 733.195  Positive charged surface: 381.38  Negative charged surface: 351.815  Volume: 419.125
  Hydrophobic surface: 564.635  Hydrophilic surface: 168.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.