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ENAMINE-ZINC03560340

 MMsINC code: MMs01508612
Type: Neutral
Formula: C24H18FNO5S
SMILES:   S(=O)(=O)(\C(=C\c1ccccc1OCc1ccc(cc1)C(OC)=O)\C#N)c1ccc(F)cc1
InChI:   InChI=1/C24H18FNO5S/c1-30-24(27)18-8-6-17(7-9-18)16-31-23-5-3-2-4-19(23)14-22(15-26)32(28,29)21-12-10-20(25)11-13-21/h2-14H,16H2,1H3/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.474 g/mol  logS: -6.7372  SlogP: 4.79608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076455  Sterimol/B1: 3.41011  Sterimol/B2: 4.57434  Sterimol/B3: 4.76479
  Sterimol/B4: 9.73297  Sterimol/L: 16.8324 
 
 Surface and Volume Properties
  Accessible surface: 730.69  Positive charged surface: 379.532  Negative charged surface: 351.158  Volume: 400.125
  Hydrophobic surface: 581.082  Hydrophilic surface: 149.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.