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ENAMINE-ZINC05267010

 MMsINC code: MMs01605629
Type: Neutral
Formula: C20H16F3N2S+
SMILES:   s1c(ccc1C)-c1[nH+]c2cc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.422 g/mol  logS: -7.12025  SlogP: 6.13732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113561  Sterimol/B1: 2.53271  Sterimol/B2: 3.16496  Sterimol/B3: 4.26289
  Sterimol/B4: 8.58375  Sterimol/L: 15.4571 
 
 Surface and Volume Properties
  Accessible surface: 581.461  Positive charged surface: 291.124  Negative charged surface: 290.338  Volume: 332.625
  Hydrophobic surface: 436.563  Hydrophilic surface: 144.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01605630
ENAMINE-ZINC05267010