MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00171858

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(N2CCOCC2)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6703 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -2.28979	SlogP: 0.9431	Reactive groups: 0

Topological Properties
Globularity: 0.165098	Sterimol/B1: 2.98715	Sterimol/B2: 4.32499	Sterimol/B3: 5.38423
Sterimol/B4: 6.18834	Sterimol/L: 14.6884

Surface and Volume Properties
Accessible surface: 578.422	Positive charged surface: 446.009	Negative charged surface: 132.413	Volume: 327.125
Hydrophobic surface: 485.52	Hydrophilic surface: 92.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00171859
ASINEX-ZINC00804493