MMsINC Database Search


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MMsINC code: MMs02524767

Type: Ionized
Formula: C₁₉H₂₄BrN₂O₃S+

SMILES:

Brc1ccc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccccc2)cc1OCC

InChI:

InChI=1/C19H23BrN2O3S/c1-2-25-19-14-17(8-9-18(19)20)26(23,24)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7385 kcal/mol

Physical Properties
Molecular Weight: 440.382 g/mol	logS: -4.55666	SlogP: 2.2036	Reactive groups: 0

Topological Properties
Globularity: 0.131525	Sterimol/B1: 2.0846	Sterimol/B2: 4.17288	Sterimol/B3: 5.76963
Sterimol/B4: 9.21222	Sterimol/L: 15.1294

Surface and Volume Properties
Accessible surface: 663.128	Positive charged surface: 388.529	Negative charged surface: 274.599	Volume: 381.25
Hydrophobic surface: 557.07	Hydrophilic surface: 106.058

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02524766
NIH-ZINC02883439