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MMsINC code: MMs00201125

Type: Ionized
Formula: C₁₂H₁₀BrN₂O₄S₂-

SMILES:

Brc1ccc(S(=O)(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C12H10BrN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H-,14,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7595 kcal/mol

Physical Properties
Molecular Weight: 390.258 g/mol	logS: -4.38811	SlogP: 2.2215	Reactive groups: 0

Topological Properties
Globularity: 0.185825	Sterimol/B1: 2.39179	Sterimol/B2: 4.17111	Sterimol/B3: 5.18185
Sterimol/B4: 6.78228	Sterimol/L: 13.3031

Surface and Volume Properties
Accessible surface: 520.177	Positive charged surface: 173.379	Negative charged surface: 346.798	Volume: 281.5
Hydrophobic surface: 328.845	Hydrophilic surface: 191.332

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

MMs00201124
ASINEX-ZINC00869729