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MMsINC code: MMs00440894

Type: Neutral
Formula: C₁₇H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCN1CCOCC1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C17H25N3O5S/c1-14(21)15-4-3-5-16(12-15)20(26(2,23)24)13-17(22)18-6-7-19-8-10-25-11-9-19/h3-5,12H,6-11,13H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5405 kcal/mol

Physical Properties
Molecular Weight: 383.469 g/mol	logS: -1.97265	SlogP: 0.1036	Reactive groups: 0

Topological Properties
Globularity: 0.0813478	Sterimol/B1: 2.26304	Sterimol/B2: 3.37713	Sterimol/B3: 5.2974
Sterimol/B4: 9.39175	Sterimol/L: 17.8464

Surface and Volume Properties
Accessible surface: 649.22	Positive charged surface: 448.496	Negative charged surface: 200.723	Volume: 349.75
Hydrophobic surface: 499.703	Hydrophilic surface: 149.517

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

MMs00440895
ASINEX-ZINC05060218