MMsINC Database Search


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MMsINC code: MMs00793534

Type: Ionized
Formula: C₁₄H₇BrNO₂S-

SMILES:

Brc1sc(cc1)\C=C(/C#N)\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H8BrNO2S/c15-13-6-5-12(19-13)7-11(8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7189 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -5.45729	SlogP: 2.93828	Reactive groups: 0

Topological Properties
Globularity: 0.152348	Sterimol/B1: 2.3447	Sterimol/B2: 4.50972	Sterimol/B3: 5.41564
Sterimol/B4: 6.23301	Sterimol/L: 13.7428

Surface and Volume Properties
Accessible surface: 498.898	Positive charged surface: 159.68	Negative charged surface: 339.218	Volume: 261.25
Hydrophobic surface: 336.775	Hydrophilic surface: 162.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00793533
CHEMBRIDGE-ZINC04821339