MMsINC Database Search


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MMsINC code: MMs02076927

Type: Neutral
Formula: C₁₄H₉F₆N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(F)(F)F)C=1NC(=O)C=C(N=1)C(F)(F)F

InChI:

InChI=1/C14H9F6N3O2S/c15-13(16,17)7-1-3-8(4-2-7)21-11(25)6-26-12-22-9(14(18,19)20)5-10(24)23-12/h1-5H,6H2,(H,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0349 kcal/mol

Physical Properties
Molecular Weight: 397.299 g/mol	logS: -6.14921	SlogP: 4.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0170436	Sterimol/B1: 2.56101	Sterimol/B2: 3.16798	Sterimol/B3: 3.27116
Sterimol/B4: 5.32152	Sterimol/L: 17.6185

Surface and Volume Properties
Accessible surface: 576.465	Positive charged surface: 203.484	Negative charged surface: 372.981	Volume: 288.875
Hydrophobic surface: 199.051	Hydrophilic surface: 377.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.