MMsINC Database Search


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MMsINC code: MMs00229717

Type: Tautomer
Formula: C₂₀H₁₅N₃O₃S

SMILES:

s1cccc1/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1cccnc1

InChI:

InChI=1/C20H15N3O3S/c24-18(15-6-3-9-27-15)16-17(14-5-2-8-22-11-14)23(20(26)19(16)25)12-13-4-1-7-21-10-13/h1-11,17,24H,12H2/b18-16+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3231 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -2.92089	SlogP: 3.5219	Reactive groups: 1

Topological Properties
Globularity: 0.170772	Sterimol/B1: 2.40355	Sterimol/B2: 3.55233	Sterimol/B3: 4.39926
Sterimol/B4: 9.36099	Sterimol/L: 14.903

Surface and Volume Properties
Accessible surface: 584.856	Positive charged surface: 352.266	Negative charged surface: 232.59	Volume: 339.625
Hydrophobic surface: 459.21	Hydrophilic surface: 125.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00229715
ASINEX-ZINC01159042