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MMsINC code: MMs00164157

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCC(CC1)C)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H30N2O4S/c1-18-12-14-23(15-13-18)16-20(25)17-24(19-8-10-21(28-2)11-9-19)29(26,27)22-6-4-3-5-7-22/h3-11,18,20,25H,12-17H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6006 kcal/mol

Physical Properties
Molecular Weight: 418.558 g/mol	logS: -4.1374	SlogP: 2.9833	Reactive groups: 0

Topological Properties
Globularity: 0.13693	Sterimol/B1: 2.41371	Sterimol/B2: 3.9009	Sterimol/B3: 6.63165
Sterimol/B4: 7.38036	Sterimol/L: 17.4718

Surface and Volume Properties
Accessible surface: 662.955	Positive charged surface: 455.393	Negative charged surface: 207.562	Volume: 403.625
Hydrophobic surface: 549.175	Hydrophilic surface: 113.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00164158
ASINEX-ZINC00787226