MMsINC Database Search


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MMsINC code: MMs02411241

Type: Neutral
Formula: C₁₂H₇F₃O₂S

SMILES:

s1cc(c2c1cccc2)C(=O)CC(=O)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0138 kcal/mol

Physical Properties
Molecular Weight: 272.246 g/mol	logS: -4.48648	SlogP: 4.0254	Reactive groups: 1

Topological Properties
Globularity: 0.0154031	Sterimol/B1: 2.51108	Sterimol/B2: 2.6369	Sterimol/B3: 2.64021
Sterimol/B4: 6.38237	Sterimol/L: 13.9189

Surface and Volume Properties
Accessible surface: 432.228	Positive charged surface: 139.302	Negative charged surface: 287.391	Volume: 211.875
Hydrophobic surface: 269.281	Hydrophilic surface: 162.947

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

MMs02411242 NCID-ZINC04877013	MMs02411245 NCID-ZINC04877013	MMs02411244 NCID-ZINC04877013
MMs02411243 NCID-ZINC04877013