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MMsINC code: MMs00983108

Type: Ionized
Formula: C₁₉H₂₃N₂O₃S+

SMILES:

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

InChI:

InChI=1/C19H22N2O3S/c1-13-3-2-4-15-17(13)18-14(12-24-15)11-16(25-18)19(22)20-5-6-21-7-9-23-10-8-21/h2-4,11H,5-10,12H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3073 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -4.54454	SlogP: 1.52722	Reactive groups: 0

Topological Properties
Globularity: 0.0307963	Sterimol/B1: 2.38868	Sterimol/B2: 2.95086	Sterimol/B3: 3.90567
Sterimol/B4: 7.76123	Sterimol/L: 19.0919

Surface and Volume Properties
Accessible surface: 618.596	Positive charged surface: 444.022	Negative charged surface: 174.574	Volume: 343.375
Hydrophobic surface: 513.459	Hydrophilic surface: 105.137

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:

MMs00983107
CHEMDIV-ZINC05048374