MMsINC Database Search


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MMsINC code: MMs02477021

Type: Ionized
Formula: C₉H₆F₃O₃S-

SMILES:

S(=O)(C)c1ccc(cc1C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C9H7F3O3S/c1-16(15)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0941 kcal/mol

Physical Properties
Molecular Weight: 251.204 g/mol	logS: -2.96145	SlogP: 1.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0928558	Sterimol/B1: 2.10701	Sterimol/B2: 3.42449	Sterimol/B3: 4.15108
Sterimol/B4: 5.58836	Sterimol/L: 11.4339

Surface and Volume Properties
Accessible surface: 383.798	Positive charged surface: 131.818	Negative charged surface: 251.98	Volume: 185.25
Hydrophobic surface: 157.817	Hydrophilic surface: 225.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02477020
NCID-ZINC05574376