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PUBCHEM-ZINC02150297

 MMsINC code: MMs02876987
Type: Neutral
Formula: C17H14F3N3O2S4
SMILES:   s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccc(S(=O)(=O)N=C(SC)SC)cc1
InChI:   InChI=1/C17H14F3N3O2S4/c1-26-16(27-2)22-29(24,25)12-7-5-11(6-8-12)23-13(14-4-3-9-28-14)10-15(21-23)17(18,19)20/h3-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.576 g/mol  logS: -7.5404  SlogP: 5.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587285  Sterimol/B1: 3.8493  Sterimol/B2: 4.24217  Sterimol/B3: 5.5296
  Sterimol/B4: 6.79028  Sterimol/L: 17.8154 
 
 Surface and Volume Properties
  Accessible surface: 677.665  Positive charged surface: 258.181  Negative charged surface: 419.485  Volume: 371.5
  Hydrophobic surface: 439.821  Hydrophilic surface: 237.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.