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MMsINC code: MMs03182753

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S1CCN(C(=O)NCC(OCC)=O)C1c1ccc(OC)cc1OC

InChI:

InChI=1/C16H22N2O5S/c1-4-23-14(19)10-17-16(20)18-7-8-24-15(18)12-6-5-11(21-2)9-13(12)22-3/h5-6,9,15H,4,7-8,10H2,1-3H3,(H,17,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4429 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.12383	SlogP: 2.1194	Reactive groups: 1

Topological Properties
Globularity: 0.0858779	Sterimol/B1: 3.31062	Sterimol/B2: 4.80471	Sterimol/B3: 5.06531
Sterimol/B4: 7.38968	Sterimol/L: 17.6527

Surface and Volume Properties
Accessible surface: 626.505	Positive charged surface: 474.001	Negative charged surface: 152.505	Volume: 326.875
Hydrophobic surface: 475.853	Hydrophilic surface: 150.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.