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MMsINC code: MMs02258528

Type: Neutral
Formula: C₁₃H₉Br₃N₂O₄S

SMILES:

Brc1cc(Br)cc(C(=O)Nc2ccc(Br)cc2S(=O)(=O)N)c1O

InChI:

InChI=1/C13H9Br3N2O4S/c14-6-1-2-10(11(5-6)23(17,21)22)18-13(20)8-3-7(15)4-9(16)12(8)19/h1-5,19H,(H,18,20)(H2,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6665 kcal/mol

Physical Properties
Molecular Weight: 529.003 g/mol	logS: -6.4907	SlogP: 3.5794	Reactive groups: 0

Topological Properties
Globularity: 0.036049	Sterimol/B1: 2.2377	Sterimol/B2: 2.49694	Sterimol/B3: 4.10217
Sterimol/B4: 7.59223	Sterimol/L: 16.2636

Surface and Volume Properties
Accessible surface: 590.108	Positive charged surface: 162.705	Negative charged surface: 427.403	Volume: 326.875
Hydrophobic surface: 420.187	Hydrophilic surface: 169.921

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules

MMs02258529
NCID-ZINC01606581