MMsINC Database Search


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MMsINC code: MMs00076181

Type: Neutral
Formula: C₁₄H₁₀F₄N₂O₂S

SMILES:

S(CC(OC)=O)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1

InChI:

InChI=1/C14H10F4N2O2S/c1-22-12(21)7-23-13-19-10(6-11(20-13)14(16,17)18)8-2-4-9(15)5-3-8/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1516 kcal/mol

Physical Properties
Molecular Weight: 346.304 g/mol	logS: -6.21868	SlogP: 3.8781	Reactive groups: 1

Topological Properties
Globularity: 0.00981078	Sterimol/B1: 2.37582	Sterimol/B2: 2.81216	Sterimol/B3: 3.91069
Sterimol/B4: 6.58287	Sterimol/L: 17.7501

Surface and Volume Properties
Accessible surface: 552.454	Positive charged surface: 258.784	Negative charged surface: 287.412	Volume: 271.5
Hydrophobic surface: 338.067	Hydrophilic surface: 214.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.