MMsINC Database Search


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MMsINC code: MMs02859641

Type: Ionized
Formula: C₁₄H₈F₃O₄S-

SMILES:

S(=O)(=O)(c1ccccc1C(=O)[O-])c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H9F3O4S/c15-14(16,17)9-4-3-5-10(8-9)22(20,21)12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7498 kcal/mol

Physical Properties
Molecular Weight: 329.274 g/mol	logS: -4.63583	SlogP: 2.2132	Reactive groups: 0

Topological Properties
Globularity: 0.119197	Sterimol/B1: 2.29719	Sterimol/B2: 4.36283	Sterimol/B3: 5.09001
Sterimol/B4: 5.17212	Sterimol/L: 13.8643

Surface and Volume Properties
Accessible surface: 470.665	Positive charged surface: 150.968	Negative charged surface: 319.696	Volume: 252.375
Hydrophobic surface: 254.292	Hydrophilic surface: 216.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02859640
PUBCHEM-ZINC02032888