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MMsINC code: MMs00172370

Type: Ionized
Formula: C₂₀H₁₄BrN₂O₅S-

SMILES:

Brc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(ccc3)C(=O)[O-])ccc2)cc1

InChI:

InChI=1/C20H15BrN2O5S/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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1765 kcal/mol

Physical Properties
Molecular Weight: 474.311 g/mol	logS: -6.33695	SlogP: 2.8657	Reactive groups: 0

Topological Properties
Globularity: 0.0693359	Sterimol/B1: 3.20094	Sterimol/B2: 4.52994	Sterimol/B3: 5.4384
Sterimol/B4: 5.72651	Sterimol/L: 19.9319

Surface and Volume Properties
Accessible surface: 659.716	Positive charged surface: 260.836	Negative charged surface: 398.88	Volume: 376.25
Hydrophobic surface: 451.435	Hydrophilic surface: 208.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00172369
ASINEX-ZINC00805454