MMsINC Database Search


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MMsINC code: MMs02548883

Type: Neutral
Formula: C₁₀H₉F₃O₂S

SMILES:

s1c(ccc1CC)C(=O)CC(=O)C(F)(F)F

InChI:

InChI=1/C10H9F3O2S/c1-2-6-3-4-8(16-6)7(14)5-9(15)10(11,12)13/h3-4H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9313 kcal/mol

Physical Properties
Molecular Weight: 250.24 g/mol	logS: -3.30788	SlogP: 3.43457	Reactive groups: 1

Topological Properties
Globularity: 0.0407044	Sterimol/B1: 2.1556	Sterimol/B2: 2.27157	Sterimol/B3: 3.48726
Sterimol/B4: 5.41073	Sterimol/L: 14.2497

Surface and Volume Properties
Accessible surface: 425.918	Positive charged surface: 183.54	Negative charged surface: 242.378	Volume: 198.875
Hydrophobic surface: 230.614	Hydrophilic surface: 195.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02548885 OAKWOOD-ZINC04243668	MMs02548887 OAKWOOD-ZINC04243668	MMs02548886 OAKWOOD-ZINC04243668
MMs02548884 OAKWOOD-ZINC04243668