MMsINC Database Search


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MMsINC code: MMs03025791

Type: Ionized
Formula: C₇H₉F₃NO₂S-

SMILES:

S1C(C)(C)C(NC1C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C7H10F3NO2S/c1-6(2)3(4(12)13)11-5(14-6)7(8,9)10/h3,5,11H,1-2H3,(H,12,13)/p-1/t3-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8529 kcal/mol

Physical Properties
Molecular Weight: 228.214 g/mol	logS: -2.37263	SlogP: 0.5282	Reactive groups: 0

Topological Properties
Globularity: 0.3058	Sterimol/B1: 2.62343	Sterimol/B2: 2.63135	Sterimol/B3: 4.09922
Sterimol/B4: 5.36887	Sterimol/L: 9.83963

Surface and Volume Properties
Accessible surface: 353.117	Positive charged surface: 137.987	Negative charged surface: 215.13	Volume: 171.125
Hydrophobic surface: 113.529	Hydrophilic surface: 239.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03025790
PUBCHEM-ZINC03625852