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MMsINC code: MMs01604836

Type: Neutral
Formula: C₂₂H₂₄N₃O₃S+

SMILES:

S(CC(=O)N1CCOCC1)c1[nH+]cc(n1-c1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-27-19-9-5-8-18(14-19)25-20(17-6-3-2-4-7-17)15-23-22(25)29-16-21(26)24-10-12-28-13-11-24/h2-9,14-15H,10-13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5648 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -6.10934	SlogP: 2.9179	Reactive groups: 0

Topological Properties
Globularity: 0.133262	Sterimol/B1: 2.31613	Sterimol/B2: 4.42229	Sterimol/B3: 4.50751
Sterimol/B4: 11.0448	Sterimol/L: 17.2881

Surface and Volume Properties
Accessible surface: 689.829	Positive charged surface: 509.373	Negative charged surface: 180.456	Volume: 394.75
Hydrophobic surface: 555.868	Hydrophilic surface: 133.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01604837
ENAMINE-ZINC05263671