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MMsINC code: MMs01251631

Type: Ionized
Formula: C₁₄H₁₀F₂NO₂S-

SMILES:

S(C(F)F)c1ccc(Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H11F2NO2S/c15-14(16)20-10-7-5-9(6-8-10)17-12-4-2-1-3-11(12)13(18)19/h1-8,14,17H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4178 kcal/mol

Physical Properties
Molecular Weight: 294.301 g/mol	logS: -4.34032	SlogP: 3.5283	Reactive groups: 0

Topological Properties
Globularity: 0.0418551	Sterimol/B1: 3.03482	Sterimol/B2: 3.11165	Sterimol/B3: 3.26714
Sterimol/B4: 6.02799	Sterimol/L: 14.9875

Surface and Volume Properties
Accessible surface: 490.816	Positive charged surface: 206.053	Negative charged surface: 284.764	Volume: 249.75
Hydrophobic surface: 299.439	Hydrophilic surface: 191.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01251630
ENAMINE-ZINC02530983