MMsINC Database Search


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MMsINC code: MMs02687666

Type: Ionized
Formula: C₁₃H₈F₂NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(F)ccc1)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C13H9F2NO4S/c14-9-2-1-3-10(7-9)16-21(19,20)12-6-8(13(17)18)4-5-11(12)15/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8626 kcal/mol

Physical Properties
Molecular Weight: 312.272 g/mol	logS: -3.86653	SlogP: 1.1291	Reactive groups: 0

Topological Properties
Globularity: 0.375154	Sterimol/B1: 2.55537	Sterimol/B2: 3.78528	Sterimol/B3: 5.83091
Sterimol/B4: 6.27006	Sterimol/L: 10.9807

Surface and Volume Properties
Accessible surface: 462.116	Positive charged surface: 178.197	Negative charged surface: 283.92	Volume: 243.75
Hydrophobic surface: 289.119	Hydrophilic surface: 172.997

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:

MMs02687665
PUBCHEM-ZINC00467060