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ENAMINE-ZINC03263216

 MMsINC code: MMs01337971
Type: Neutral
Formula: C22H17FN2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCc1ccc(cc1)C#N)=O)c1cccc(F)c1C
InChI:   InChI=1/C22H17FN2O4S/c1-15-20(23)3-2-4-21(15)30(27,28)25-19-11-9-18(10-12-19)22(26)29-14-17-7-5-16(13-24)6-8-17/h2-12,25H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.452 g/mol  logS: -6.00273  SlogP: 4.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905625  Sterimol/B1: 3.81307  Sterimol/B2: 3.82086  Sterimol/B3: 4.81933
  Sterimol/B4: 5.94365  Sterimol/L: 19.0702 
 
 Surface and Volume Properties
  Accessible surface: 678.625  Positive charged surface: 344.016  Negative charged surface: 334.609  Volume: 374.125
  Hydrophobic surface: 484.294  Hydrophilic surface: 194.331
 
 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.