MMsINC Database Search


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MMsINC code: MMs01029266

Type: Neutral
Formula: C₁₁H₉BrFN₃O₂S

SMILES:

Brc1cc(S(=O)(=O)Nc2ccc(F)cc2)c(nc1)N

InChI:

InChI=1/C11H9BrFN3O2S/c12-7-5-10(11(14)15-6-7)19(17,18)16-9-3-1-8(13)2-4-9/h1-6,16H,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4055 kcal/mol

Physical Properties
Molecular Weight: 346.18 g/mol	logS: -3.20609	SlogP: 2.3662	Reactive groups: 0

Topological Properties
Globularity: 0.320567	Sterimol/B1: 3.02003	Sterimol/B2: 3.07185	Sterimol/B3: 5.48284
Sterimol/B4: 7.01741	Sterimol/L: 10.9878

Surface and Volume Properties
Accessible surface: 471.573	Positive charged surface: 206	Negative charged surface: 265.573	Volume: 246.625
Hydrophobic surface: 332.347	Hydrophilic surface: 139.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.