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MMsINC code: MMs00198630

Type: Ionized
Formula: C₂₀H₂₇N₂O₅S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+]1CCOCC1)c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C20H26N2O5S/c1-26-20-10-6-5-9-19(20)22(28(24,25)18-7-3-2-4-8-18)16-17(23)15-21-11-13-27-14-12-21/h2-10,17,23H,11-16H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6467 kcal/mol

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

Topological Properties
Globularity: 0.124659	Sterimol/B1: 2.44392	Sterimol/B2: 2.51549	Sterimol/B3: 6.06251
Sterimol/B4: 10.4922	Sterimol/L: 15.8585

Surface and Volume Properties
Accessible surface: 650.517	Positive charged surface: 466.773	Negative charged surface: 183.744	Volume: 382.375
Hydrophobic surface: 563.27	Hydrophilic surface: 87.247

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:

MMs00198629
ASINEX-ZINC00864168