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MMsINC code: MMs00983091

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCCN1CCOCC1)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6651 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.7707	SlogP: 3.33442	Reactive groups: 0

Topological Properties
Globularity: 0.0196908	Sterimol/B1: 2.37336	Sterimol/B2: 2.60124	Sterimol/B3: 3.89817
Sterimol/B4: 7.55124	Sterimol/L: 20.079

Surface and Volume Properties
Accessible surface: 649.746	Positive charged surface: 464.532	Negative charged surface: 185.214	Volume: 354.875
Hydrophobic surface: 563.728	Hydrophilic surface: 86.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00983092
CHEMDIV-ZINC05048196