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ENAMINE-ZINC03403566

 MMsINC code: MMs01421319
Type: Neutral
Formula: C18H13F3N4OS
SMILES:   s1c2cc(ccc2nc1NC(=O)Cn1c2c(nc1C(F)(F)F)cccc2)C
InChI:   InChI=1/C18H13F3N4OS/c1-10-6-7-12-14(8-10)27-17(23-12)24-15(26)9-25-13-5-3-2-4-11(13)22-16(25)18(19,20)21/h2-8H,9H2,1H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.389 g/mol  logS: -6.34416  SlogP: 5.18982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861242  Sterimol/B1: 3.63366  Sterimol/B2: 4.27719  Sterimol/B3: 4.49284
  Sterimol/B4: 5.89722  Sterimol/L: 16.8711 
 
 Surface and Volume Properties
  Accessible surface: 605.306  Positive charged surface: 285.791  Negative charged surface: 319.515  Volume: 321.875
  Hydrophobic surface: 427.415  Hydrophilic surface: 177.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.