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MMsINC code: MMs00208763

Type: Neutral
Formula: C₂₀H₁₄Br₂N₂O₅S

SMILES:

Brc1ccc(cc1S(=O)(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C20H14Br2N2O5S/c21-13-6-8-14(9-7-13)24-30(28,29)18-11-12(5-10-16(18)22)19(25)23-17-4-2-1-3-15(17)20(26)27/h1-11,24H,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5589 kcal/mol

Physical Properties
Molecular Weight: 554.215 g/mol	logS: -7.16689	SlogP: 4.9629	Reactive groups: 0

Topological Properties
Globularity: 0.167397	Sterimol/B1: 3.47693	Sterimol/B2: 5.47683	Sterimol/B3: 6.13299
Sterimol/B4: 6.90003	Sterimol/L: 15.3902

Surface and Volume Properties
Accessible surface: 680.22	Positive charged surface: 271.079	Negative charged surface: 409.141	Volume: 396.375
Hydrophobic surface: 496.395	Hydrophilic surface: 183.825

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00208764
ASINEX-ZINC00888028