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MMsINC code: MMs00406016

Type: Neutral
Formula: C₁₈H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCN1CCOCC1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C18H29N3O5S/c1-15-13-16(5-6-17(15)25-3)27(23,24)20(2)14-18(22)19-7-4-8-21-9-11-26-12-10-21/h5-6,13H,4,7-12,14H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4429 kcal/mol

Physical Properties
Molecular Weight: 399.512 g/mol	logS: -2.073	SlogP: 0.46262	Reactive groups: 0

Topological Properties
Globularity: 0.0816114	Sterimol/B1: 2.41101	Sterimol/B2: 3.97398	Sterimol/B3: 5.52582
Sterimol/B4: 8.54579	Sterimol/L: 16.8635

Surface and Volume Properties
Accessible surface: 680.318	Positive charged surface: 543.971	Negative charged surface: 136.347	Volume: 376.125
Hydrophobic surface: 568.871	Hydrophilic surface: 111.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00406017
ASINEX-ZINC04937687