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MMsINC code: MMs00264139

Type: Ionized
Formula: C₁₄H₁₇N₂O₅S₂-

SMILES:

S(S(=O)(=O)[O-])CCC(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C14H18N2O5S2/c1-21-11-2-3-13-12(8-11)10(9-16-13)4-6-15-14(17)5-7-22-23(18,19)20/h2-3,8-9,16H,4-7H2,1H3,(H,15,17)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5177 kcal/mol

Physical Properties
Molecular Weight: 357.431 g/mol	logS: -3.01055	SlogP: 1.41867	Reactive groups: 0

Topological Properties
Globularity: 0.0319187	Sterimol/B1: 2.56204	Sterimol/B2: 3.1829	Sterimol/B3: 3.78736
Sterimol/B4: 8.67914	Sterimol/L: 17.9506

Surface and Volume Properties
Accessible surface: 593.165	Positive charged surface: 338.455	Negative charged surface: 250.217	Volume: 304.625
Hydrophobic surface: 338.548	Hydrophilic surface: 254.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs00264138
ASINEX-ZINC02132907