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MMsINC code: MMs00983092

Type: Ionized
Formula: C₂₀H₂₅N₂O₃S+

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCC[NH+]1CCOCC1)cccc3C

InChI:

InChI=1/C20H24N2O3S/c1-14-4-2-5-16-18(14)19-15(13-25-16)12-17(26-19)20(23)21-6-3-7-22-8-10-24-11-9-22/h2,4-5,12H,3,6-11,13H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6794 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -4.74631	SlogP: 1.91732	Reactive groups: 0

Topological Properties
Globularity: 0.0500059	Sterimol/B1: 2.37056	Sterimol/B2: 3.97053	Sterimol/B3: 4.0347
Sterimol/B4: 7.74735	Sterimol/L: 20.1148

Surface and Volume Properties
Accessible surface: 652.613	Positive charged surface: 473.237	Negative charged surface: 179.376	Volume: 361.875
Hydrophobic surface: 545.517	Hydrophilic surface: 107.096

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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Parent related molecule:

MMs00983091
CHEMDIV-ZINC05048196