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MMsINC code: MMs02746419

Type: Ionized
Formula: C₁₃H₈F₃N₂O₂S-

SMILES:

S(C(F)(F)F)c1cc(Nc2ncccc2C(=O)[O-])ccc1

InChI:

InChI=1/C13H9F3N2O2S/c14-13(15,16)21-9-4-1-3-8(7-9)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1994 kcal/mol

Physical Properties
Molecular Weight: 313.279 g/mol	logS: -4.44852	SlogP: 3.2205	Reactive groups: 0

Topological Properties
Globularity: 0.0203269	Sterimol/B1: 2.097	Sterimol/B2: 2.57098	Sterimol/B3: 3.71589
Sterimol/B4: 6.63556	Sterimol/L: 15.1908

Surface and Volume Properties
Accessible surface: 484.567	Positive charged surface: 190.291	Negative charged surface: 294.276	Volume: 246.25
Hydrophobic surface: 252.334	Hydrophilic surface: 232.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02746418
PUBCHEM-ZINC00970034