MMsINC Database Search


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MMsINC code: MMs00446324

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

s1c(c(nc1N)-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C16H14N2OS/c1-19-13-9-7-11(8-10-13)14-15(20-16(17)18-14)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6818 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.41787	SlogP: 4.0679	Reactive groups: 0

Topological Properties
Globularity: 0.101938	Sterimol/B1: 2.53909	Sterimol/B2: 4.15152	Sterimol/B3: 4.31675
Sterimol/B4: 7.06307	Sterimol/L: 14.2254

Surface and Volume Properties
Accessible surface: 503.364	Positive charged surface: 319.823	Negative charged surface: 183.541	Volume: 267
Hydrophobic surface: 402.663	Hydrophilic surface: 100.701

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

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Ions/Tautomers related molecules: no related molecules available.