MMsINC Database Search


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MMsINC code: MMs01730641

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)=55.5377 kcal/mol

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

Topological Properties
Globularity: 0.115382	Sterimol/B1: 2.57193	Sterimol/B2: 4.03262	Sterimol/B3: 4.04875
Sterimol/B4: 6.38155	Sterimol/L: 12.3206

Surface and Volume Properties
Accessible surface: 428.669	Positive charged surface: 172.583	Negative charged surface: 256.086	Volume: 215.75
Hydrophobic surface: 201.62	Hydrophilic surface: 227.049

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:

MMs01730640
IBS-ZINC00138428