MMsINC Database Search


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MMsINC code: MMs00505400

Type: Tautomer
Formula: C₁₉H₁₆N₂S

SMILES:

s1cccc1-c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C19H16N2S/c1-2-7-15(8-3-1)12-13-21-17-10-5-4-9-16(17)20-19(21)18-11-6-14-22-18/h1-11,14H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.455 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -5.83617	SlogP: 5.27387	Reactive groups: 0

Topological Properties
Globularity: 0.0294035	Sterimol/B1: 2.86422	Sterimol/B2: 2.98081	Sterimol/B3: 4.13182
Sterimol/B4: 8.61713	Sterimol/L: 14.6624

Surface and Volume Properties
Accessible surface: 535.206	Positive charged surface: 278.987	Negative charged surface: 256.219	Volume: 301.375
Hydrophobic surface: 514.807	Hydrophilic surface: 20.399

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

MMs00505399
CHEMBLOCK-ZINC00549850