MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02766326

Type: Neutral
Formula: C₂₂H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H25N3O4S/c1-16-19(20-4-2-3-5-21(20)24-16)10-11-23-22(26)17-6-8-18(9-7-17)30(27,28)25-12-14-29-15-13-25/h2-9,24H,10-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2983 kcal/mol

Physical Properties
Molecular Weight: 427.525 g/mol	logS: -4.16871	SlogP: 2.46969	Reactive groups: 0

Topological Properties
Globularity: 0.0455121	Sterimol/B1: 2.12064	Sterimol/B2: 2.99702	Sterimol/B3: 5.05311
Sterimol/B4: 8.47932	Sterimol/L: 20.6954

Surface and Volume Properties
Accessible surface: 704.803	Positive charged surface: 443.979	Negative charged surface: 255.829	Volume: 395
Hydrophobic surface: 566.091	Hydrophilic surface: 138.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.