MMsINC Database Search


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MMsINC code: MMs01574233

Type: Ionized
Formula: C₈H₄F₃O₄S-

SMILES:

S(=O)(=O)(C(F)(F)F)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C8H5F3O4S/c9-8(10,11)16(14,15)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7087 kcal/mol

Physical Properties
Molecular Weight: 253.176 g/mol	logS: -2.89437	SlogP: 0.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0940453	Sterimol/B1: 2.44587	Sterimol/B2: 3.14107	Sterimol/B3: 3.21527
Sterimol/B4: 4.85358	Sterimol/L: 11.9965

Surface and Volume Properties
Accessible surface: 371.278	Positive charged surface: 89.2463	Negative charged surface: 282.032	Volume: 172.875
Hydrophobic surface: 121.336	Hydrophilic surface: 249.942

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:

MMs01574232
ENAMINE-ZINC05013977