MMsINC Database Search


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MMsINC code: MMs02363443

Type: Ionized
Formula: C₁₅H₁₀F₃N₂O₂S-

SMILES:

S=C(Nc1ccccc1C(=O)[O-])Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C15H11F3N2O2S/c16-15(17,18)10-6-2-4-8-12(10)20-14(23)19-11-7-3-1-5-9(11)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5815 kcal/mol

Physical Properties
Molecular Weight: 339.317 g/mol	logS: -5.75509	SlogP: 3.1893	Reactive groups: 0

Topological Properties
Globularity: 0.0365598	Sterimol/B1: 3.22462	Sterimol/B2: 3.55034	Sterimol/B3: 4.32986
Sterimol/B4: 5.29496	Sterimol/L: 15.7303

Surface and Volume Properties
Accessible surface: 522.237	Positive charged surface: 195.668	Negative charged surface: 326.569	Volume: 275
Hydrophobic surface: 297.677	Hydrophilic surface: 224.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02363442
NCID-ZINC01753655