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MMsINC code: MMs00904224

Type: Ionized
Formula: C₂₁H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCC[NH+]1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H27N3O4S/c1-17-2-8-20(9-3-17)29(26,27)23-16-18-4-6-19(7-5-18)21(25)22-10-11-24-12-14-28-15-13-24/h2-9,23H,10-16H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0708 kcal/mol

Physical Properties
Molecular Weight: 418.538 g/mol	logS: -3.77579	SlogP: 0.38482	Reactive groups: 0

Topological Properties
Globularity: 0.030123	Sterimol/B1: 2.39583	Sterimol/B2: 3.0521	Sterimol/B3: 4.73866
Sterimol/B4: 7.31048	Sterimol/L: 22.7614

Surface and Volume Properties
Accessible surface: 726.599	Positive charged surface: 488.835	Negative charged surface: 237.764	Volume: 401.5
Hydrophobic surface: 560.934	Hydrophilic surface: 165.665

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:

MMs00904223
CHEMDIV-ZINC03025250