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MMsINC code: MMs02067595

Type: Ionized
Formula: C₂₁H₂₆N₃OS₂+

SMILES:

s1cccc1C=1N(CCC[NH+]2CCOCC2)/C(/SC=1)=N/c1ccc(cc1)C

InChI:

InChI=1/C21H25N3OS2/c1-17-5-7-18(8-6-17)22-21-24(10-3-9-23-11-13-25-14-12-23)19(16-27-21)20-4-2-15-26-20/h2,4-8,15-16H,3,9-14H2,1H3/p+1/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1203 kcal/mol

Physical Properties
Molecular Weight: 400.591 g/mol	logS: -4.93008	SlogP: 3.39662	Reactive groups: 0

Topological Properties
Globularity: 0.0858687	Sterimol/B1: 3.42605	Sterimol/B2: 3.94839	Sterimol/B3: 4.40561
Sterimol/B4: 9.68423	Sterimol/L: 16.2872

Surface and Volume Properties
Accessible surface: 695.678	Positive charged surface: 459.788	Negative charged surface: 235.889	Volume: 394.125
Hydrophobic surface: 611.989	Hydrophilic surface: 83.689

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:

MMs02067594
IFLAB-ZINC04940146