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MMsINC code: MMs01650618

Type: Neutral
Formula: C₁₈H₁₂F₃NO₂S

SMILES:

s1c2c(nc1/C(=C\c1cc(ccc1)C(F)(F)F)/CC(O)=O)cccc2

InChI:

InChI=1/C18H12F3NO2S/c19-18(20,21)13-5-3-4-11(9-13)8-12(10-16(23)24)17-22-14-6-1-2-7-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0478 kcal/mol

Physical Properties
Molecular Weight: 363.359 g/mol	logS: -5.09299	SlogP: 5.6419	Reactive groups: 0

Topological Properties
Globularity: 0.0341486	Sterimol/B1: 2.51093	Sterimol/B2: 3.19962	Sterimol/B3: 3.79692
Sterimol/B4: 7.58791	Sterimol/L: 16.9962

Surface and Volume Properties
Accessible surface: 564.886	Positive charged surface: 240.819	Negative charged surface: 324.067	Volume: 300.375
Hydrophobic surface: 363.012	Hydrophilic surface: 201.874

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

MMs01650619
ENAMINE-ZINC06047775