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MMsINC code: MMs02089381

Type: Ionized
Formula: C₂₂H₂₈N₃OS₂+

SMILES:

s1cccc1C=1N(CCC[NH+]2CCOCC2)/C(/SC=1)=N/c1cc(C)c(cc1)C

InChI:

InChI=1/C22H27N3OS2/c1-17-6-7-19(15-18(17)2)23-22-25(9-4-8-24-10-12-26-13-11-24)20(16-28-22)21-5-3-14-27-21/h3,5-7,14-16H,4,8-13H2,1-2H3/p+1/b23-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6018 kcal/mol

Physical Properties
Molecular Weight: 414.618 g/mol	logS: -5.404	SlogP: 3.70504	Reactive groups: 0

Topological Properties
Globularity: 0.0970613	Sterimol/B1: 3.65157	Sterimol/B2: 4.05964	Sterimol/B3: 5.60088
Sterimol/B4: 8.61521	Sterimol/L: 16.024

Surface and Volume Properties
Accessible surface: 715.59	Positive charged surface: 470.133	Negative charged surface: 245.457	Volume: 410.875
Hydrophobic surface: 633.336	Hydrophilic surface: 82.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02089380
IFLAB-ZINC05299000