MMsINC Database Search


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MMsINC code: MMs00236738

Type: Tautomer
Formula: C₂₀H₁₄N₄S

SMILES:

S(Cc1ccc(cc1)C#N)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14N4S/c21-11-14-5-7-15(8-6-14)13-25-19-10-9-16(12-22-19)20-23-17-3-1-2-4-18(17)24-20/h1-10,12H,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2804 kcal/mol

Physical Properties
Molecular Weight: 342.426 g/mol	logS: -6.68359	SlogP: 5.05528	Reactive groups: 0

Topological Properties
Globularity: 0.0222559	Sterimol/B1: 3.02561	Sterimol/B2: 3.62885	Sterimol/B3: 3.63036
Sterimol/B4: 5.89946	Sterimol/L: 22.2818

Surface and Volume Properties
Accessible surface: 620.471	Positive charged surface: 341.311	Negative charged surface: 279.16	Volume: 327.625
Hydrophobic surface: 461.168	Hydrophilic surface: 159.303

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00236737
ASINEX-ZINC01329610