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MMsINC code: MMs00880906

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₃S

SMILES:

S(CC(O)=O)c1nc(cc(C(F)(F)F)c1C#N)-c1ccc(OCCC)cc1

InChI:

InChI=1/C18H15F3N2O3S/c1-2-7-26-12-5-3-11(4-6-12)15-8-14(18(19,20)21)13(9-22)17(23-15)27-10-16(24)25/h3-6,8H,2,7,10H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2184 kcal/mol

Physical Properties
Molecular Weight: 396.389 g/mol	logS: -5.83726	SlogP: 4.91608	Reactive groups: 0

Topological Properties
Globularity: 0.0111557	Sterimol/B1: 2.63644	Sterimol/B2: 2.63971	Sterimol/B3: 6.08229
Sterimol/B4: 7.10296	Sterimol/L: 18.2242

Surface and Volume Properties
Accessible surface: 632.674	Positive charged surface: 297.667	Negative charged surface: 329.471	Volume: 333.75
Hydrophobic surface: 305.886	Hydrophilic surface: 326.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00880907
CHEMDIV-ZINC02487318