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ASINEX-ZINC00888541

MMsINC code: MMs00208935

Type: Neutral
Formula: C17H14F3N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(ccc3)C(F)(F)F)c2c(C)c1C
InChI:   InChI=1/C17H14F3N3OS2/c1-9-10(2)26-16-14(9)15(21-8-22-16)25-7-13(24)23-12-5-3-4-11(6-12)17(18,19)20/h3-6,8H,7H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.445 g/mol  logS: -7.41217  SlogP: 5.36924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203122  Sterimol/B1: 2.68609  Sterimol/B2: 3.15286  Sterimol/B3: 3.55035
  Sterimol/B4: 7.69604  Sterimol/L: 18.9615 
 
 Surface and Volume Properties
  Accessible surface: 611.702  Positive charged surface: 297.687  Negative charged surface: 309.277  Volume: 326
  Hydrophobic surface: 376.383  Hydrophilic surface: 235.319
 
 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.