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MMsINC code: MMs00406014

Type: Neutral
Formula: C₁₇H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCN1CCOCC1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H27N3O5S/c1-14-12-15(4-5-16(14)24-3)26(22,23)19(2)13-17(21)18-6-7-20-8-10-25-11-9-20/h4-5,12H,6-11,13H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9053 kcal/mol

Physical Properties
Molecular Weight: 385.485 g/mol	logS: -1.87123	SlogP: 0.07252	Reactive groups: 0

Topological Properties
Globularity: 0.119559	Sterimol/B1: 2.36309	Sterimol/B2: 4.17304	Sterimol/B3: 6.27718
Sterimol/B4: 8.34851	Sterimol/L: 15.4856

Surface and Volume Properties
Accessible surface: 647.931	Positive charged surface: 513.88	Negative charged surface: 134.051	Volume: 357.375
Hydrophobic surface: 536.57	Hydrophilic surface: 111.361

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

MMs00406015
ASINEX-ZINC04937681