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MMsINC code: MMs00915185

Type: Ionized
Formula: C₁₇H₁₈N₅O₄S-

SMILES:

S(CC(=O)[O-])c1nc2c(ncnc2N)n1CCOc1ccc(OCC)cc1

InChI:

InChI=1/C17H19N5O4S/c1-2-25-11-3-5-12(6-4-11)26-8-7-22-16-14(15(18)19-10-20-16)21-17(22)27-9-13(23)24/h3-6,10H,2,7-9H2,1H3,(H,23,24)(H2,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.049 kcal/mol

Physical Properties
Molecular Weight: 388.428 g/mol	logS: -5.49983	SlogP: 0.9946	Reactive groups: 0

Topological Properties
Globularity: 0.0796561	Sterimol/B1: 2.47909	Sterimol/B2: 5.85267	Sterimol/B3: 6.38647
Sterimol/B4: 6.85563	Sterimol/L: 18.3074

Surface and Volume Properties
Accessible surface: 677.568	Positive charged surface: 436.104	Negative charged surface: 241.463	Volume: 345.5
Hydrophobic surface: 374.261	Hydrophilic surface: 303.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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

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Parent related molecule:

MMs00915184
CHEMDIV-ZINC03656496