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MMsINC code: MMs00198626

Type: Ionized
Formula: C₂₀H₂₇N₂O₅S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+]1CCOCC1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H26N2O5S/c1-26-19-9-7-17(8-10-19)22(28(24,25)20-5-3-2-4-6-20)16-18(23)15-21-11-13-27-14-12-21/h2-10,18,23H,11-16H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0885 kcal/mol

Physical Properties
Molecular Weight: 407.511 g/mol	logS: -3.13512	SlogP: 0.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0835047	Sterimol/B1: 2.37522	Sterimol/B2: 3.53637	Sterimol/B3: 4.89824
Sterimol/B4: 10.3006	Sterimol/L: 17.2668

Surface and Volume Properties
Accessible surface: 662.026	Positive charged surface: 477.729	Negative charged surface: 184.298	Volume: 384.5
Hydrophobic surface: 560.955	Hydrophilic surface: 101.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00198625
ASINEX-ZINC00864158