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PUBCHEM-ZINC02699186

 MMsINC code: MMs02911262
Type: Neutral
Formula: C24H18FNO5S
SMILES:   S(=O)(=O)(C1=CN(c2c(cc3OCOc3c2)C1=O)Cc1ccc(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H18FNO5S/c1-15-2-8-18(9-3-15)32(28,29)23-13-26(12-16-4-6-17(25)7-5-16)20-11-22-21(30-14-31-22)10-19(20)24(23)27/h2-11,13H,12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.474 g/mol  logS: -6.53109  SlogP: 4.64742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0788053  Sterimol/B1: 2.83599  Sterimol/B2: 5.46252  Sterimol/B3: 6.48456
  Sterimol/B4: 6.88045  Sterimol/L: 17.4299 
 
 Surface and Volume Properties
  Accessible surface: 673.379  Positive charged surface: 353.001  Negative charged surface: 320.378  Volume: 389
  Hydrophobic surface: 531.32  Hydrophilic surface: 142.059
 
 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.