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MMsINC code: MMs00438673

Type: Ionized
Formula: C₂₂H₂₈N₃O₂S+

SMILES:

S=C(NC(=O)C(c1ccccc1)c1ccccc1)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C22H27N3O2S/c26-21(24-22(28)23-12-7-13-25-14-16-27-17-15-25)20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H2,23,24,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7122 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -5.06518	SlogP: 1.1144	Reactive groups: 0

Topological Properties
Globularity: 0.0656344	Sterimol/B1: 2.54084	Sterimol/B2: 3.64482	Sterimol/B3: 5.00074
Sterimol/B4: 9.23472	Sterimol/L: 20.8629

Surface and Volume Properties
Accessible surface: 725.238	Positive charged surface: 485.031	Negative charged surface: 240.208	Volume: 403.5
Hydrophobic surface: 577.341	Hydrophilic surface: 147.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00438672
ASINEX-ZINC05027251