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MMsINC code: MMs03149361

Type: Tautomer
Formula: C₂₄H₂₀N₄OS

SMILES:

S=C(Nc1ccccc1)c1n2-c3c(N(c2nc1-c1ccc(OC)cc1)C)cccc3

InChI:

InChI=1/C24H20N4OS/c1-27-19-10-6-7-11-20(19)28-22(23(30)25-17-8-4-3-5-9-17)21(26-24(27)28)16-12-14-18(29-2)15-13-16/h3-15H,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.489 kcal/mol

Physical Properties
Molecular Weight: 412.517 g/mol	logS: -8.21791	SlogP: 5.4168	Reactive groups: 0

Topological Properties
Globularity: 0.0511228	Sterimol/B1: 2.81156	Sterimol/B2: 2.93936	Sterimol/B3: 4.93147
Sterimol/B4: 10.4285	Sterimol/L: 17.0194

Surface and Volume Properties
Accessible surface: 677.487	Positive charged surface: 411.852	Negative charged surface: 265.635	Volume: 396.5
Hydrophobic surface: 586.149	Hydrophilic surface: 91.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03149360
PUBCHEM-ZINC04663336