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MMsINC code: MMs00490692

Type: Ionized
Formula: C₁₄H₂₃N₂O₅S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCOCC1)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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7541 kcal/mol

Physical Properties
Molecular Weight: 331.413 g/mol	logS: -1.4886	SlogP: -1.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0959163	Sterimol/B1: 2.36724	Sterimol/B2: 5.06646	Sterimol/B3: 5.42344
Sterimol/B4: 5.95695	Sterimol/L: 16.8661

Surface and Volume Properties
Accessible surface: 578.632	Positive charged surface: 462.895	Negative charged surface: 115.738	Volume: 306.25
Hydrophobic surface: 444.57	Hydrophilic surface: 134.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00490691
CHEMBLOCK-ZINC00054376