MMsINC Database Search


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MMsINC code: MMs00276147

Type: Neutral
Formula: C₁₈H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C18H27N3O5S/c22-18(19-6-1-7-20-8-12-25-13-9-20)16-2-4-17(5-3-16)27(23,24)21-10-14-26-15-11-21/h2-5H,1,6-15H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5905 kcal/mol

Physical Properties
Molecular Weight: 397.496 g/mol	logS: -2.12719	SlogP: 0.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0277999	Sterimol/B1: 2.42793	Sterimol/B2: 3.4216	Sterimol/B3: 4.33506
Sterimol/B4: 7.4962	Sterimol/L: 21.0103

Surface and Volume Properties
Accessible surface: 671.153	Positive charged surface: 508.016	Negative charged surface: 163.137	Volume: 365.625
Hydrophobic surface: 548.224	Hydrophilic surface: 122.929

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

MMs00276148
ASINEX-ZINC02675138