MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02276354

Type: Ionized
Formula: C₈H₅F₃NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C8H6F3NO4S/c9-8(10,11)17(15,16)12-6-3-1-5(2-4-6)7(13)14/h1-4,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3881 kcal/mol

Physical Properties
Molecular Weight: 268.191 g/mol	logS: -2.59166	SlogP: 0.7315	Reactive groups: 0

Topological Properties
Globularity: 0.118974	Sterimol/B1: 2.50742	Sterimol/B2: 2.9991	Sterimol/B3: 3.67395
Sterimol/B4: 5.00853	Sterimol/L: 12.2517

Surface and Volume Properties
Accessible surface: 389.619	Positive charged surface: 109.446	Negative charged surface: 280.174	Volume: 184.625
Hydrophobic surface: 121.234	Hydrophilic surface: 268.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02276353
NCID-ZINC01631380