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MMsINC code: MMs00189529

Type: Neutral
Formula: C₂₀H₁₅FN₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(F)ccc1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H15FN2O5S/c21-15-6-3-8-17(12-15)23-29(27,28)18-9-2-4-13(11-18)19(24)22-16-7-1-5-14(10-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1029 kcal/mol

Physical Properties
Molecular Weight: 414.413 g/mol	logS: -5.28109	SlogP: 3.577	Reactive groups: 0

Topological Properties
Globularity: 0.0872891	Sterimol/B1: 2.46212	Sterimol/B2: 4.08202	Sterimol/B3: 4.87305
Sterimol/B4: 7.25417	Sterimol/L: 18.1527

Surface and Volume Properties
Accessible surface: 635.41	Positive charged surface: 309.092	Negative charged surface: 326.318	Volume: 346.875
Hydrophobic surface: 421.756	Hydrophilic surface: 213.654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00189530
ASINEX-ZINC00844930