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MMsINC code: MMs02163075

Type: Ionized
Formula: C₁₃H₁₀F₃N₂O₄S₂-

SMILES:

S(=O)(=O)(Nc1cc(S(=O)([O-])=[NH])ccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H10F3N2O4S2/c14-13(15,16)9-3-1-6-12(7-9)24(21,22)18-10-4-2-5-11(8-10)23(17,19)20/h1-8,18H,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2902 kcal/mol

Physical Properties
Molecular Weight: 379.359 g/mol	logS: -4.35427	SlogP: 2.7893	Reactive groups: 0

Topological Properties
Globularity: 0.211234	Sterimol/B1: 2.45402	Sterimol/B2: 4.72621	Sterimol/B3: 5.55172
Sterimol/B4: 5.72732	Sterimol/L: 12.6964

Surface and Volume Properties
Accessible surface: 515.582	Positive charged surface: 171.101	Negative charged surface: 344.481	Volume: 279.375
Hydrophobic surface: 232.609	Hydrophilic surface: 282.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02163074
MAYBRIDGE-ZINC04297075