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MMsINC code: MMs00797208

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(Cc1ccc(OC)cc1)CC(=O)NCCN1CCOCC1

InChI:

InChI=1/C16H24N2O3S/c1-20-15-4-2-14(3-5-15)12-22-13-16(19)17-6-7-18-8-10-21-11-9-18/h2-5H,6-13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9129 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.76264	SlogP: 1.6432	Reactive groups: 0

Topological Properties
Globularity: 0.0248636	Sterimol/B1: 2.86692	Sterimol/B2: 3.46727	Sterimol/B3: 3.61418
Sterimol/B4: 5.52225	Sterimol/L: 21.7828

Surface and Volume Properties
Accessible surface: 628.651	Positive charged surface: 487.284	Negative charged surface: 141.367	Volume: 319.5
Hydrophobic surface: 520.564	Hydrophilic surface: 108.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00797209
CHEMBRIDGE-ZINC04839529