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MMsINC code: MMs00881757

Type: Ionized
Formula: C₁₃H₉BrNO₅S-

SMILES:

Brc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])c(O)cc2)cc1

InChI:

InChI=1/C13H10BrNO5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-12(16)11(7-9)13(17)18/h1-7,15-16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.112 kcal/mol

Physical Properties
Molecular Weight: 371.187 g/mol	logS: -4.00501	SlogP: 1.319	Reactive groups: 0

Topological Properties
Globularity: 0.296516	Sterimol/B1: 3.33832	Sterimol/B2: 4.90042	Sterimol/B3: 4.90194
Sterimol/B4: 5.83258	Sterimol/L: 11.1458

Surface and Volume Properties
Accessible surface: 496.761	Positive charged surface: 173.344	Negative charged surface: 323.417	Volume: 268.125
Hydrophobic surface: 294.503	Hydrophilic surface: 202.258

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:

MMs00881756
CHEMDIV-ZINC02497174