MMsINC Database Search


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MMsINC code: MMs00933214

Type: Ionized
Formula: C₁₆H₁₄F₃N₂O₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9743 kcal/mol

Physical Properties
Molecular Weight: 403.357 g/mol	logS: -5.02518	SlogP: 1.7863	Reactive groups: 0

Topological Properties
Globularity: 0.176795	Sterimol/B1: 2.40834	Sterimol/B2: 4.78681	Sterimol/B3: 6.90481
Sterimol/B4: 7.93852	Sterimol/L: 13.7486

Surface and Volume Properties
Accessible surface: 613.408	Positive charged surface: 278.026	Negative charged surface: 333.997	Volume: 319.375
Hydrophobic surface: 316.728	Hydrophilic surface: 296.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	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:

MMs00933213
CHEMDIV-ZINC04294574