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MMsINC code: MMs00254495

Type: Neutral
Formula: C₁₉H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(N2CCCCC2)(CC1)C(=O)N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H29N3O5S/c1-26-16-7-6-15(14-17(16)27-2)28(24,25)22-12-8-19(9-13-22,18(20)23)21-10-4-3-5-11-21/h6-7,14H,3-5,8-13H2,1-2H3,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0897 kcal/mol

Physical Properties
Molecular Weight: 411.523 g/mol	logS: -2.88218	SlogP: 1.1983	Reactive groups: 0

Topological Properties
Globularity: 0.225143	Sterimol/B1: 2.4467	Sterimol/B2: 3.16665	Sterimol/B3: 6.55904
Sterimol/B4: 8.55529	Sterimol/L: 13.7551

Surface and Volume Properties
Accessible surface: 633.662	Positive charged surface: 474.586	Negative charged surface: 159.076	Volume: 374.625
Hydrophobic surface: 488.196	Hydrophilic surface: 145.466

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

MMs00254496
ASINEX-ZINC01431417