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CHEMDIV-ZINC04765681

 MMsINC code: MMs00950872
Type: Neutral
Formula: C25H22FN3O3S
SMILES:   S(=O)(=O)(CC(=O)Nc1cc(ccc1)C)c1nc(cn1-c1ccc(F)cc1)-c1ccc(cc1
)C
InChI:   InChI=1/C25H22FN3O3S/c1-17-6-8-19(9-7-17)23-15-29(22-12-10-20(26)11-13-22)25(28-23)33(31,32)16-24(30)27-21-5-3-4-18(2)14-21/h3-15H,16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.533 g/mol  logS: -8.08383  SlogP: 4.70764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313059  Sterimol/B1: 2.23007  Sterimol/B2: 2.98363  Sterimol/B3: 4.48198
  Sterimol/B4: 11.2196  Sterimol/L: 20.7113 
 
 Surface and Volume Properties
  Accessible surface: 753.259  Positive charged surface: 400.539  Negative charged surface: 352.72  Volume: 423.5
  Hydrophobic surface: 648.169  Hydrophilic surface: 105.09
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.