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ENAMINE-ZINC05267010

 MMsINC code: MMs01605630
Type: Tautomer
Formula: C20H15F3N2S
SMILES:   s1c(ccc1C)-c1nc2cc(ccc2n1Cc1ccccc1)C(F)(F)F
InChI:   InChI=1/C20H15F3N2S/c1-13-7-10-18(26-13)19-24-16-11-15(20(21,22)23)8-9-17(16)25(19)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.414 g/mol  logS: -7.14464  SlogP: 6.71822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854653  Sterimol/B1: 3.02309  Sterimol/B2: 3.17604  Sterimol/B3: 3.96553
  Sterimol/B4: 7.99601  Sterimol/L: 15.5851 
 
 Surface and Volume Properties
  Accessible surface: 579.712  Positive charged surface: 259.731  Negative charged surface: 319.982  Volume: 326.25
  Hydrophobic surface: 445.183  Hydrophilic surface: 134.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01605629
ENAMINE-ZINC05267010