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MMsINC code: MMs02538892

Type: Ionized
Formula: C₂₀H₂₄N₃O₄S+

SMILES:

S(=O)(=O)(n1c2c(nc1CC[NH+]1CCOCC1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H23N3O4S/c1-26-16-6-8-17(9-7-16)28(24,25)23-19-5-3-2-4-18(19)21-20(23)10-11-22-12-14-27-15-13-22/h2-9H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.28 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -3.82775	SlogP: 0.73947	Reactive groups: 0

Topological Properties
Globularity: 0.0965672	Sterimol/B1: 2.05889	Sterimol/B2: 2.7249	Sterimol/B3: 5.39113
Sterimol/B4: 12.746	Sterimol/L: 14.7287

Surface and Volume Properties
Accessible surface: 635.332	Positive charged surface: 447.541	Negative charged surface: 187.791	Volume: 374.125
Hydrophobic surface: 530.842	Hydrophilic surface: 104.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs02538891
NIH-ZINC06530340