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MMsINC code: MMs01325353

Type: Tautomer
Formula: C₁₉H₁₅N₃S

SMILES:

s1ccc(C)c1C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C19H15N3S/c1-12-10-11-23-17(12)19-20-14-7-3-2-6-13(14)18-21-15-8-4-5-9-16(15)22(18)19/h2-11,19-20H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6239 kcal/mol

Physical Properties
Molecular Weight: 317.416 g/mol	logS: -5.94532	SlogP: 5.14112	Reactive groups: 0

Topological Properties
Globularity: 0.157363	Sterimol/B1: 2.94018	Sterimol/B2: 2.98925	Sterimol/B3: 5.17919
Sterimol/B4: 8.50755	Sterimol/L: 13.5942

Surface and Volume Properties
Accessible surface: 522.543	Positive charged surface: 283.309	Negative charged surface: 239.233	Volume: 299.875
Hydrophobic surface: 476.964	Hydrophilic surface: 45.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01325352
ENAMINE-ZINC03242023