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MMsINC code: MMs01559896

Type: Ionized
Formula: C₂₀H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C20H25N3O4S/c1-16-2-6-18(7-3-16)22-28(25,26)19-8-4-17(5-9-19)20(24)21-10-11-23-12-14-27-15-13-23/h2-9,22H,10-15H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5936 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -3.83175	SlogP: 0.44072	Reactive groups: 0

Topological Properties
Globularity: 0.0559228	Sterimol/B1: 1.969	Sterimol/B2: 3.70598	Sterimol/B3: 4.07032
Sterimol/B4: 9.79592	Sterimol/L: 18.0623

Surface and Volume Properties
Accessible surface: 685.7	Positive charged surface: 473.925	Negative charged surface: 211.775	Volume: 382
Hydrophobic surface: 520.163	Hydrophilic surface: 165.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01559895
ENAMINE-ZINC04865387