MMsINC Database Search


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MMsINC code: MMs01730643

Type: Ionized
Formula: C₁₁H₉F₃NO₂S-

SMILES:

S1CC(NC1c1ccccc1C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C11H10F3NO2S/c12-11(13,14)7-4-2-1-3-6(7)9-15-8(5-18-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9166 kcal/mol

Physical Properties
Molecular Weight: 276.258 g/mol	logS: -3.45967	SlogP: 1.5659	Reactive groups: 0

Topological Properties
Globularity: 0.101796	Sterimol/B1: 2.55867	Sterimol/B2: 3.5392	Sterimol/B3: 3.97065
Sterimol/B4: 6.51118	Sterimol/L: 12.4731

Surface and Volume Properties
Accessible surface: 422.393	Positive charged surface: 163.794	Negative charged surface: 258.598	Volume: 216.25
Hydrophobic surface: 193.628	Hydrophilic surface: 228.765

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:

MMs01730642
IBS-ZINC00138430