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MMsINC code: MMs00856792

Type: Neutral
Formula: C₂₀H₁₅FN₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C20H15FN2O5S/c21-13-5-7-15(8-6-13)23-29(27,28)16-11-9-14(10-12-16)22-19(24)17-3-1-2-4-18(17)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)=89.9548 kcal/mol

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

Topological Properties
Globularity: 0.0661539	Sterimol/B1: 2.66699	Sterimol/B2: 3.23936	Sterimol/B3: 4.52663
Sterimol/B4: 7.71221	Sterimol/L: 16.6263

Surface and Volume Properties
Accessible surface: 634.206	Positive charged surface: 322.684	Negative charged surface: 311.522	Volume: 349.125
Hydrophobic surface: 441.767	Hydrophilic surface: 192.439

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

MMs00856793
CHEMDIV-ZINC00671077