MMsINC Database Search


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MMsINC code: MMs00171859

Type: Ionized
Formula: C₁₇H₂₅N₂O₅S+

SMILES:

S(=O)(=O)(N1CCC([NH+]2CCOCC2)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H24N2O5S/c20-25(21,15-1-2-16-17(13-15)24-12-11-23-16)19-5-3-14(4-6-19)18-7-9-22-10-8-18/h1-2,13-14H,3-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8218 kcal/mol

Physical Properties
Molecular Weight: 369.462 g/mol	logS: -2.2654	SlogP: -0.474	Reactive groups: 0

Topological Properties
Globularity: 0.186965	Sterimol/B1: 2.88203	Sterimol/B2: 4.66074	Sterimol/B3: 5.45848
Sterimol/B4: 5.94774	Sterimol/L: 14.1447

Surface and Volume Properties
Accessible surface: 575.482	Positive charged surface: 444.006	Negative charged surface: 131.476	Volume: 336.25
Hydrophobic surface: 460.747	Hydrophilic surface: 114.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00171858
ASINEX-ZINC00804493