MMsINC Database Search


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MMsINC code: MMs02378352

Type: Tautomer
Formula: C₂₀H₁₄N₂S₂

SMILES:

S/1c2c(S\C(=N/c3ccccc3)\C\1=N/c1ccccc1)cccc2

InChI:

InChI=1/C20H14N2S2/c1-3-9-15(10-4-1)21-19-20(22-16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)23-19/h1-14H/b21-19-,22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.787 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -6.99698	SlogP: 6.3448	Reactive groups: 0

Topological Properties
Globularity: 0.111078	Sterimol/B1: 2.40258	Sterimol/B2: 3.80163	Sterimol/B3: 3.88714
Sterimol/B4: 8.38296	Sterimol/L: 16.3051

Surface and Volume Properties
Accessible surface: 589.948	Positive charged surface: 297.748	Negative charged surface: 292.2	Volume: 323
Hydrophobic surface: 529.744	Hydrophilic surface: 60.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs02378351
NCID-ZINC02028449