MMsINC Database Search


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MMsINC code: MMs00827541

Type: Tautomer
Formula: C₂₀H₁₆N₄S

SMILES:

s1cccc1\C=N\N=C(\Cc1ccccc1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H16N4S/c1-2-7-15(8-3-1)13-19(24-21-14-16-9-6-12-25-16)20-22-17-10-4-5-11-18(17)23-20/h1-12,14H,13H2,(H,22,23)/b21-14+,24-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9296 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -5.67926	SlogP: 4.69027	Reactive groups: 0

Topological Properties
Globularity: 0.0506844	Sterimol/B1: 2.14499	Sterimol/B2: 2.32768	Sterimol/B3: 4.8277
Sterimol/B4: 8.89038	Sterimol/L: 17.5202

Surface and Volume Properties
Accessible surface: 611.91	Positive charged surface: 332.903	Negative charged surface: 279.007	Volume: 333.5
Hydrophobic surface: 548.267	Hydrophilic surface: 63.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00827540
CHEMBRIDGE-ZINC05018679