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MMsINC code: MMs00933213

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₅S

SMILES:

S(=O)(=O)(CCCC(O)=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1OC

InChI:

InChI=1/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.093 kcal/mol

Physical Properties
Molecular Weight: 404.365 g/mol	logS: -4.76473	SlogP: 3.121	Reactive groups: 0

Topological Properties
Globularity: 0.0606209	Sterimol/B1: 2.00357	Sterimol/B2: 3.19838	Sterimol/B3: 4.0329
Sterimol/B4: 10.1016	Sterimol/L: 17.0623

Surface and Volume Properties
Accessible surface: 612.162	Positive charged surface: 308.073	Negative charged surface: 298.553	Volume: 318.125
Hydrophobic surface: 334.397	Hydrophilic surface: 277.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs00933214
CHEMDIV-ZINC04294574