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MMsINC code: MMs00983142

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCCN1CCCC1)cccc3C

InChI:

InChI=1/C20H24N2O2S/c1-14-6-4-7-16-18(14)19-15(13-24-16)12-17(25-19)20(23)21-8-5-11-22-9-2-3-10-22/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0208 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.0316	SlogP: 4.09802	Reactive groups: 0

Topological Properties
Globularity: 0.0163366	Sterimol/B1: 2.54845	Sterimol/B2: 3.06401	Sterimol/B3: 3.28408
Sterimol/B4: 7.53831	Sterimol/L: 19.9727

Surface and Volume Properties
Accessible surface: 642.877	Positive charged surface: 447.181	Negative charged surface: 195.696	Volume: 347.75
Hydrophobic surface: 567.525	Hydrophilic surface: 75.352

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

MMs00983143
CHEMDIV-ZINC05048823