MMsINC Database Search


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MMsINC code: MMs00165562

Type: Neutral
Formula: C₂₀H₁₅FN₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(ccc1)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C20H15FN2O5S/c21-15-7-9-16(10-8-15)22-19(24)13-3-2-6-18(12-13)29(27,28)23-17-5-1-4-14(11-17)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)=77.5202 kcal/mol

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

Topological Properties
Globularity: 0.104897	Sterimol/B1: 3.70786	Sterimol/B2: 4.71452	Sterimol/B3: 5.29715
Sterimol/B4: 6.48205	Sterimol/L: 17.3965

Surface and Volume Properties
Accessible surface: 634.377	Positive charged surface: 312.491	Negative charged surface: 321.886	Volume: 348.875
Hydrophobic surface: 420.971	Hydrophilic surface: 213.406

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

MMs00165563
ASINEX-ZINC00792987