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MMsINC code: MMs01444683

Type: Neutral
Formula: C₂₁H₂₈BrN₂O₃S+

SMILES:

Brc1cc(S(=O)(=O)Nc2ccccc2C[NH+](C)C2CCCCC2)ccc1OC

InChI:

InChI=1/C21H27BrN2O3S/c1-24(17-9-4-3-5-10-17)15-16-8-6-7-11-20(16)23-28(25,26)18-12-13-21(27-2)19(22)14-18/h6-8,11-14,17,23H,3-5,9-10,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7087 kcal/mol

Physical Properties
Molecular Weight: 468.436 g/mol	logS: -5.50569	SlogP: 3.8723	Reactive groups: 0

Topological Properties
Globularity: 0.277755	Sterimol/B1: 2.60074	Sterimol/B2: 5.77857	Sterimol/B3: 6.90461
Sterimol/B4: 7.04661	Sterimol/L: 13.677

Surface and Volume Properties
Accessible surface: 633.104	Positive charged surface: 397.904	Negative charged surface: 235.2	Volume: 412.625
Hydrophobic surface: 543.241	Hydrophilic surface: 89.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01444684
ENAMINE-ZINC03441911