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MMsINC code: MMs03049785

Type: Ionized
Formula: C₂₀H₁₉BrNOS+

SMILES:

Brc1sc(cc1)C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2

InChI:

InChI=1/C20H18BrNOS/c21-19-9-8-18(24-19)20-17-7-6-16(12-15(17)10-11-22-20)23-13-14-4-2-1-3-5-14/h1-9,12,20,22H,10-11,13H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7898 kcal/mol

Physical Properties
Molecular Weight: 401.348 g/mol	logS: -6.07936	SlogP: 4.66037	Reactive groups: 0

Topological Properties
Globularity: 0.0687413	Sterimol/B1: 4.03514	Sterimol/B2: 4.67068	Sterimol/B3: 5.2246
Sterimol/B4: 5.71592	Sterimol/L: 17.3864

Surface and Volume Properties
Accessible surface: 638.984	Positive charged surface: 340.059	Negative charged surface: 298.926	Volume: 353.375
Hydrophobic surface: 596.06	Hydrophilic surface: 42.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03049784
PUBCHEM-ZINC03703009