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MMsINC code: MMs00983104

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCCN(CC)CC)cccc3C

InChI:

InChI=1/C20H26N2O2S/c1-4-22(5-2)11-7-10-21-20(23)17-12-15-13-24-16-9-6-8-14(3)18(16)19(15)25-17/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6146 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.13364	SlogP: 4.34402	Reactive groups: 0

Topological Properties
Globularity: 0.0270329	Sterimol/B1: 2.26621	Sterimol/B2: 4.13119	Sterimol/B3: 5.0806
Sterimol/B4: 5.82308	Sterimol/L: 19.1726

Surface and Volume Properties
Accessible surface: 657.305	Positive charged surface: 442.634	Negative charged surface: 214.671	Volume: 356.75
Hydrophobic surface: 540.83	Hydrophilic surface: 116.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00983105
CHEMDIV-ZINC05048346