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ENAMINE-ZINC06586579

 MMsINC code: MMs01678584
Type: Neutral
Formula: C18H15F3N2O4S
SMILES:   s1cccc1CNC(=O)COC(=O)c1ccccc1N\C=C\C(=O)C(F)(F)F
InChI:   InChI=1/C18H15F3N2O4S/c19-18(20,21)15(24)7-8-22-14-6-2-1-5-13(14)17(26)27-11-16(25)23-10-12-4-3-9-28-12/h1-9,22H,10-11H2,(H,23,25)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.388 g/mol  logS: -4.99712  SlogP: 3.9646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0153334  Sterimol/B1: 2.54518  Sterimol/B2: 3.28984  Sterimol/B3: 3.86413
  Sterimol/B4: 9.9087  Sterimol/L: 19.8738 
 
 Surface and Volume Properties
  Accessible surface: 677.519  Positive charged surface: 295.285  Negative charged surface: 382.233  Volume: 342
  Hydrophobic surface: 436.794  Hydrophilic surface: 240.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01678585
ENAMINE-ZINC06586579