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PEAKDALE-ZINC01502909

 MMsINC code: MMs02612994
Type: Neutral
Formula: C21H19F2N3O4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)c1c(F)cccc1F
InChI:   InChI=1/C21H19F2N3O4S/c1-31(28,29)15-7-5-13(6-8-15)19-24-20(30-25-19)14-9-11-26(12-10-14)21(27)18-16(22)3-2-4-17(18)23/h2-8,14H,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.462 g/mol  logS: -6.21083  SlogP: 3.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460352  Sterimol/B1: 2.58951  Sterimol/B2: 3.07463  Sterimol/B3: 4.78526
  Sterimol/B4: 6.24228  Sterimol/L: 20.767 
 
 Surface and Volume Properties
  Accessible surface: 679.317  Positive charged surface: 348.976  Negative charged surface: 330.341  Volume: 377.125
  Hydrophobic surface: 537.404  Hydrophilic surface: 141.913
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.