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ENAMINE-ZINC03235945

 MMsINC code: MMs01321841
Type: Neutral
Formula: C25H24F3N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1cc(ccc1N1CCOCC1)C(F
)(F)F
InChI:   InChI=1/C25H24F3N3O4S/c1-30(20-7-3-2-4-8-20)36(33,34)21-9-5-6-18(16-21)24(32)29-22-17-19(25(26,27)28)10-11-23(22)31-12-14-35-15-13-31/h2-11,16-17H,12-15H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.544 g/mol  logS: -6.36773  SlogP: 4.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740488  Sterimol/B1: 3.06917  Sterimol/B2: 4.23756  Sterimol/B3: 5.22152
  Sterimol/B4: 7.8483  Sterimol/L: 17.8312 
 
 Surface and Volume Properties
  Accessible surface: 754.002  Positive charged surface: 408.897  Negative charged surface: 345.105  Volume: 442.375
  Hydrophobic surface: 544.601  Hydrophilic surface: 209.401
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.