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MMsINC code: MMs00490691

Type: Neutral
Formula: C₁₄H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCCN1CCOCC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H22N2O5S/c1-19-13-4-3-12(11-14(13)20-2)22(17,18)15-5-6-16-7-9-21-10-8-16/h3-4,11,15H,5-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5115 kcal/mol

Physical Properties
Molecular Weight: 330.405 g/mol	logS: -1.51299	SlogP: 0.3143	Reactive groups: 0

Topological Properties
Globularity: 0.135895	Sterimol/B1: 2.20721	Sterimol/B2: 5.3084	Sterimol/B3: 5.33672
Sterimol/B4: 6.75491	Sterimol/L: 15.6642

Surface and Volume Properties
Accessible surface: 569.75	Positive charged surface: 442.345	Negative charged surface: 127.405	Volume: 300.375
Hydrophobic surface: 455.429	Hydrophilic surface: 114.321

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

MMs00490692
CHEMBLOCK-ZINC00054376