MMsINC Database Search


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MMsINC code: MMs02411285

Type: Neutral
Formula: C₁₂H₇F₃O₂S

SMILES:

s1c2c(cc1C(=O)CC(=O)C(F)(F)F)cccc2

InChI:

InChI=1/C12H7F3O2S/c13-12(14,15)11(17)6-8(16)10-5-7-3-1-2-4-9(7)18-10/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2171 kcal/mol

Physical Properties
Molecular Weight: 272.246 g/mol	logS: -4.6394	SlogP: 4.0254	Reactive groups: 1

Topological Properties
Globularity: 0.0125289	Sterimol/B1: 2.63733	Sterimol/B2: 2.63981	Sterimol/B3: 3.32058
Sterimol/B4: 4.57477	Sterimol/L: 14.4715

Surface and Volume Properties
Accessible surface: 443.16	Positive charged surface: 153.598	Negative charged surface: 284.027	Volume: 211.5
Hydrophobic surface: 271.414	Hydrophilic surface: 171.746

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

MMs02411288 NCID-ZINC04877035	MMs02411286 NCID-ZINC04877035	MMs02411289 NCID-ZINC04877035
MMs02411287 NCID-ZINC04877035