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MMsINC code: MMs00177057

Type: Neutral
Formula: C₂₂H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccc(cc2)CN2CCOCC2)cc1

InChI:

InChI=1/C22H27N3O4S/c26-22(19-5-3-18(4-6-19)17-24-13-15-29-16-14-24)23-20-7-9-21(10-8-20)30(27,28)25-11-1-2-12-25/h3-10H,1-2,11-17H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.156 kcal/mol

Physical Properties
Molecular Weight: 429.541 g/mol	logS: -3.98374	SlogP: 2.822	Reactive groups: 0

Topological Properties
Globularity: 0.0365403	Sterimol/B1: 2.24208	Sterimol/B2: 4.02077	Sterimol/B3: 4.21166
Sterimol/B4: 6.5358	Sterimol/L: 22.3666

Surface and Volume Properties
Accessible surface: 703.201	Positive charged surface: 487.554	Negative charged surface: 215.647	Volume: 399.125
Hydrophobic surface: 589.78	Hydrophilic surface: 113.421

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

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

MMs00177058
ASINEX-ZINC00813594