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MMsINC code: MMs02172416

Type: Ionized
Formula: C₁₈H₁₃FNO₄S-

SMILES:

S(C1CC(=O)N(C1=O)c1cc(F)ccc1C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H14FNO4S/c1-10-6-7-11(19)8-13(10)20-16(21)9-15(17(20)22)25-14-5-3-2-4-12(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2043 kcal/mol

Physical Properties
Molecular Weight: 358.369 g/mol	logS: -5.40009	SlogP: 1.92182	Reactive groups: 0

Topological Properties
Globularity: 0.0962569	Sterimol/B1: 2.80462	Sterimol/B2: 3.63175	Sterimol/B3: 4.54727
Sterimol/B4: 7.22498	Sterimol/L: 14.6103

Surface and Volume Properties
Accessible surface: 529.258	Positive charged surface: 244.981	Negative charged surface: 284.277	Volume: 309.625
Hydrophobic surface: 385.339	Hydrophilic surface: 143.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02172415
MAYBRIDGE-ZINC04371639