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MAYBRIDGE-ZINC01032532

 MMsINC code: MMs02149856
Type: Neutral
Formula: C17H12F3N3OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2cc(ccc2)C(F)(F)F)ncc1
InChI:   InChI=1/C17H12F3N3OS2/c18-17(19,20)11-3-1-4-12(9-11)22-15(24)10-26-16-21-7-6-13(23-16)14-5-2-8-25-14/h1-9H,10H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.429 g/mol  logS: -6.98159  SlogP: 5.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132357  Sterimol/B1: 2.097  Sterimol/B2: 3.87773  Sterimol/B3: 4.18831
  Sterimol/B4: 5.89765  Sterimol/L: 20.0089 
 
 Surface and Volume Properties
  Accessible surface: 617.882  Positive charged surface: 272.634  Negative charged surface: 345.249  Volume: 324.375
  Hydrophobic surface: 410.933  Hydrophilic surface: 206.949
 
 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.