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MMsINC code: MMs00985397

Type: Ionized
Formula: C₂₀H₂₈N₃O₄S+

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C20H27N3O4S/c1-15-5-3-4-6-17(15)20-22-18(16(2)27-20)13-28(25)14-19(24)21-7-8-23-9-11-26-12-10-23/h3-6H,7-14H2,1-2H3,(H,21,24)/p+1/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7795 kcal/mol

Physical Properties
Molecular Weight: 406.527 g/mol	logS: -4.39706	SlogP: 0.50484	Reactive groups: 0

Topological Properties
Globularity: 0.0494656	Sterimol/B1: 2.30646	Sterimol/B2: 5.27421	Sterimol/B3: 5.39315
Sterimol/B4: 5.78743	Sterimol/L: 20.7685

Surface and Volume Properties
Accessible surface: 718.297	Positive charged surface: 529.203	Negative charged surface: 189.094	Volume: 390.375
Hydrophobic surface: 594.455	Hydrophilic surface: 123.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00985396
CHEMDIV-ZINC05058184