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ASINEX-ZINC01412440

 MMsINC code: MMs00253659
Type: Neutral
Formula: C15H8F3N3S2
SMILES:   s1cccc1-c1n(nc(c1)C(F)(F)F)-c1sc2c(n1)cccc2
InChI:   InChI=1/C15H8F3N3S2/c16-15(17,18)13-8-10(12-6-3-7-22-12)21(20-13)14-19-9-4-1-2-5-11(9)23-14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.376 g/mol  logS: -6.05284  SlogP: 5.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482569  Sterimol/B1: 2.53679  Sterimol/B2: 4.10797  Sterimol/B3: 5.17802
  Sterimol/B4: 6.27679  Sterimol/L: 14.4961 
 
 Surface and Volume Properties
  Accessible surface: 530.41  Positive charged surface: 190.421  Negative charged surface: 339.989  Volume: 276.875
  Hydrophobic surface: 388.97  Hydrophilic surface: 141.44
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.