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ENAMINE-ZINC05865103

 MMsINC code: MMs01643556
Type: Neutral
Formula: C19H14F3NO2S
SMILES:   s1c2c(nc1/C(=C\c1ccc(cc1)C(F)(F)F)/CCC(O)=O)cccc2
InChI:   InChI=1/C19H14F3NO2S/c20-19(21,22)14-8-5-12(6-9-14)11-13(7-10-17(24)25)18-23-15-3-1-2-4-16(15)26-18/h1-6,8-9,11H,7,10H2,(H,24,25)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.386 g/mol  logS: -4.97491  SlogP: 6.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273518  Sterimol/B1: 2.52008  Sterimol/B2: 3.21219  Sterimol/B3: 3.34017
  Sterimol/B4: 7.99252  Sterimol/L: 17.2455 
 
 Surface and Volume Properties
  Accessible surface: 591.101  Positive charged surface: 254.905  Negative charged surface: 336.197  Volume: 316.125
  Hydrophobic surface: 370.813  Hydrophilic surface: 220.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01643557
ENAMINE-ZINC05865103