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MMsINC code: MMs02326259

Type: Ionized
Formula: C₁₃H₁₀F₃N₂O₄S₂-

SMILES:

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

InChI:

InChI=1/C13H10F3N2O4S2/c14-13(15,16)9-3-1-4-10(7-9)18-24(21,22)12-6-2-5-11(8-12)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)=33.7101 kcal/mol

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

Topological Properties
Globularity: 0.241119	Sterimol/B1: 4.22475	Sterimol/B2: 4.41991	Sterimol/B3: 4.59215
Sterimol/B4: 5.58266	Sterimol/L: 13.229

Surface and Volume Properties
Accessible surface: 517.313	Positive charged surface: 169.968	Negative charged surface: 347.344	Volume: 278.5
Hydrophobic surface: 234.381	Hydrophilic surface: 282.932

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:

MMs02326258
NCID-ZINC01695240