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MMsINC code: MMs00198629

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCOCC1)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/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.096 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.15951	SlogP: 1.5836	Reactive groups: 0

Topological Properties
Globularity: 0.102043	Sterimol/B1: 2.30253	Sterimol/B2: 3.024	Sterimol/B3: 5.99185
Sterimol/B4: 9.10362	Sterimol/L: 16.309

Surface and Volume Properties
Accessible surface: 638.745	Positive charged surface: 448.304	Negative charged surface: 190.442	Volume: 377.375
Hydrophobic surface: 561.844	Hydrophilic surface: 76.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00198630
ASINEX-ZINC00864168