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MMsINC code: MMs00222020

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H21N3O5S2/c1-25-15-4-2-3-14(13-15)19-9-11-20(12-10-19)27(23,24)17-7-5-16(6-8-17)26(18,21)22/h2-8,13H,9-12H2,1H3,(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.681 kcal/mol

Physical Properties
Molecular Weight: 411.503 g/mol	logS: -3.44602	SlogP: 0.8535	Reactive groups: 0

Topological Properties
Globularity: 0.0390507	Sterimol/B1: 2.45787	Sterimol/B2: 3.72282	Sterimol/B3: 5.11003
Sterimol/B4: 5.79002	Sterimol/L: 20.2939

Surface and Volume Properties
Accessible surface: 632.773	Positive charged surface: 383.796	Negative charged surface: 248.977	Volume: 347
Hydrophobic surface: 426.246	Hydrophilic surface: 206.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00222021
ASINEX-ZINC00922817