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PUBCHEM-ZINC00374754

 MMsINC code: MMs02666793
Type: Neutral
Formula: C13H10F3N3S
SMILES:   s1c(ccc1C)C1=Nc2n(nc(c2)C)C(=C1)C(F)(F)F
InChI:   InChI=1/C13H10F3N3S/c1-7-5-12-17-9(10-4-3-8(2)20-10)6-11(13(14,15)16)19(12)18-7/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.304 g/mol  logS: -4.48638  SlogP: 4.51894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134388  Sterimol/B1: 2.63714  Sterimol/B2: 2.63919  Sterimol/B3: 4.24083
  Sterimol/B4: 5.33896  Sterimol/L: 15.4065 
 
 Surface and Volume Properties
  Accessible surface: 494.645  Positive charged surface: 204.347  Negative charged surface: 290.298  Volume: 246
  Hydrophobic surface: 368.116  Hydrophilic surface: 126.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.