MMsINC Database Search


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MMsINC code: MMs01526771

Type: Ionized
Formula: C₁₄H₉F₃NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H10F3NO4S/c15-14(16,17)10-4-2-5-11(8-10)18-23(21,22)12-6-1-3-9(7-12)13(19)20/h1-8,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5996 kcal/mol

Physical Properties
Molecular Weight: 344.289 g/mol	logS: -4.33312	SlogP: 2.1812	Reactive groups: 0

Topological Properties
Globularity: 0.188601	Sterimol/B1: 2.3898	Sterimol/B2: 3.88459	Sterimol/B3: 5.45695
Sterimol/B4: 5.72438	Sterimol/L: 13.0271

Surface and Volume Properties
Accessible surface: 497.221	Positive charged surface: 170.536	Negative charged surface: 326.686	Volume: 263.5
Hydrophobic surface: 225.538	Hydrophilic surface: 271.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01526770
ENAMINE-ZINC03884710