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MMsINC code: MMs02524766

Type: Neutral
Formula: C₁₉H₂₃BrN₂O₃S

SMILES:

Brc1ccc(S(=O)(=O)N2CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9075 kcal/mol

Physical Properties
Molecular Weight: 439.374 g/mol	logS: -4.58105	SlogP: 3.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0886601	Sterimol/B1: 2.24634	Sterimol/B2: 4.17642	Sterimol/B3: 4.77042
Sterimol/B4: 8.57186	Sterimol/L: 16.3943

Surface and Volume Properties
Accessible surface: 660.976	Positive charged surface: 381.036	Negative charged surface: 279.94	Volume: 371.875
Hydrophobic surface: 576.733	Hydrophilic surface: 84.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02524767
NIH-ZINC02883439