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MMsINC code: MMs00513337

Type: Neutral
Formula: C₁₇H₁₉N₅O₃S

SMILES:

S(CCC(O)=O)c1nc2c(ncnc2N)n1CCOc1ccc(cc1)C

InChI:

InChI=1/C17H19N5O3S/c1-11-2-4-12(5-3-11)25-8-7-22-16-14(15(18)19-10-20-16)21-17(22)26-9-6-13(23)24/h2-5,10H,6-9H2,1H3,(H,23,24)(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.499 kcal/mol

Physical Properties
Molecular Weight: 373.437 g/mol	logS: -5.21763	SlogP: 2.62912	Reactive groups: 0

Topological Properties
Globularity: 0.0824809	Sterimol/B1: 2.43736	Sterimol/B2: 5.45592	Sterimol/B3: 5.68298
Sterimol/B4: 8.33075	Sterimol/L: 16.777

Surface and Volume Properties
Accessible surface: 661.217	Positive charged surface: 441.65	Negative charged surface: 219.567	Volume: 337.875
Hydrophobic surface: 376.48	Hydrophilic surface: 284.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs00513338
CHEMBLOCK-ZINC01070365