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MMsINC code: MMs00865030

Type: Tautomer
Formula: C₂₂H₂₄N₆S

SMILES:

s1c2CCCCc2c2c1ncnc2N1CCN(CC1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H24N6S/c1-4-8-18-15(5-1)20-21(23-14-24-22(20)29-18)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h2-3,6-7,14H,1,4-5,8-13H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.416 kcal/mol

Physical Properties
Molecular Weight: 404.542 g/mol	logS: -5.9463	SlogP: 4.03494	Reactive groups: 0

Topological Properties
Globularity: 0.100398	Sterimol/B1: 3.17116	Sterimol/B2: 4.85635	Sterimol/B3: 5.74689
Sterimol/B4: 6.46487	Sterimol/L: 18.3665

Surface and Volume Properties
Accessible surface: 660.409	Positive charged surface: 468.996	Negative charged surface: 186.923	Volume: 382.75
Hydrophobic surface: 542.926	Hydrophilic surface: 117.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00865029
CHEMDIV-ZINC01275150