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MMsINC code: MMs00946051

Type: Neutral
Formula: C₁₈H₁₅BrN₃S+

SMILES:

BrC=1C=Cc2[nH+]c(-c3sccc3)c(n2C=1)Nc1ccccc1C

InChI:

InChI=1/C18H14BrN3S/c1-12-5-2-3-6-14(12)20-18-17(15-7-4-10-23-15)21-16-9-8-13(19)11-22(16)18/h2-11,20H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2993 kcal/mol

Physical Properties
Molecular Weight: 385.309 g/mol	logS: -5.86019	SlogP: 5.41172	Reactive groups: 0

Topological Properties
Globularity: 0.125366	Sterimol/B1: 2.23537	Sterimol/B2: 3.22	Sterimol/B3: 5.87574
Sterimol/B4: 9.33576	Sterimol/L: 14.1865

Surface and Volume Properties
Accessible surface: 577.269	Positive charged surface: 281.317	Negative charged surface: 295.952	Volume: 328.25
Hydrophobic surface: 528.248	Hydrophilic surface: 49.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00946052
CHEMDIV-ZINC04733851