MMsINC Database Search


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MMsINC code: MMs00881756

Type: Neutral
Formula: C₁₃H₁₀BrNO₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6824 kcal/mol

Physical Properties
Molecular Weight: 372.195 g/mol	logS: -3.74456	SlogP: 2.6537	Reactive groups: 0

Topological Properties
Globularity: 0.262779	Sterimol/B1: 2.9308	Sterimol/B2: 4.93397	Sterimol/B3: 5.13344
Sterimol/B4: 5.15299	Sterimol/L: 12.509

Surface and Volume Properties
Accessible surface: 511.946	Positive charged surface: 221.088	Negative charged surface: 290.858	Volume: 269
Hydrophobic surface: 298.163	Hydrophilic surface: 213.783

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00881757
CHEMDIV-ZINC02497174