MMsINC Database Search


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MMsINC code: MMs01276003

Type: Ionized
Formula: C₉H₆F₃O₅S-

SMILES:

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

InChI:

InChI=1/C9H7F3O5S/c10-9(11,12)5-17-18(15,16)7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1108 kcal/mol

Physical Properties
Molecular Weight: 283.202 g/mol	logS: -3.09297	SlogP: 0.7376	Reactive groups: 0

Topological Properties
Globularity: 0.16239	Sterimol/B1: 2.40187	Sterimol/B2: 2.71492	Sterimol/B3: 5.31177
Sterimol/B4: 6.41068	Sterimol/L: 12.3448

Surface and Volume Properties
Accessible surface: 432.522	Positive charged surface: 129.772	Negative charged surface: 302.749	Volume: 198.375
Hydrophobic surface: 159.659	Hydrophilic surface: 272.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01276002
ENAMINE-ZINC02651903