MMsINC Database Search


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MMsINC code: MMs02548890

Type: Tautomer
Formula: C₉H₈F₂O₂S

SMILES:

s1c(ccc1C)C(=O)\C=C(\O)/C(F)F

InChI:

InChI=1/C9H8F2O2S/c1-5-2-3-8(14-5)6(12)4-7(13)9(10)11/h2-4,9,13H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2226 kcal/mol

Physical Properties
Molecular Weight: 218.223 g/mol	logS: -2.51786	SlogP: 3.36612	Reactive groups: 1

Topological Properties
Globularity: 0.0173313	Sterimol/B1: 2.28842	Sterimol/B2: 2.62098	Sterimol/B3: 2.76954
Sterimol/B4: 4.80675	Sterimol/L: 13.01

Surface and Volume Properties
Accessible surface: 392.942	Positive charged surface: 160.574	Negative charged surface: 232.368	Volume: 179.375
Hydrophobic surface: 251.575	Hydrophilic surface: 141.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02548888
OAKWOOD-ZINC04243670