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MMsINC code: MMs00351741

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCC(CC1)C)c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C22H30N2O4S/c1-18-12-14-23(15-13-18)16-19(25)17-24(21-10-6-7-11-22(21)28-2)29(26,27)20-8-4-3-5-9-20/h3-11,18-19,25H,12-17H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2939 kcal/mol

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

Topological Properties
Globularity: 0.0825451	Sterimol/B1: 4.01282	Sterimol/B2: 4.42574	Sterimol/B3: 5.69679
Sterimol/B4: 6.48161	Sterimol/L: 18.0903

Surface and Volume Properties
Accessible surface: 673.617	Positive charged surface: 466.196	Negative charged surface: 207.42	Volume: 404
Hydrophobic surface: 587.12	Hydrophilic surface: 86.497

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

MMs00351742
ASINEX-ZINC04552862