MMsINC Database Search


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MMsINC code: MMs01233450

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

s1cccc1-c1nc2c(n1CCOc1ccccc1C)cccc2

InChI:

InChI=1/C20H18N2OS/c1-15-7-2-5-10-18(15)23-13-12-22-17-9-4-3-8-16(17)21-20(22)19-11-6-14-24-19/h2-11,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1254 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -6.01199	SlogP: 5.41862	Reactive groups: 0

Topological Properties
Globularity: 0.139468	Sterimol/B1: 2.02765	Sterimol/B2: 5.65453	Sterimol/B3: 6.74586
Sterimol/B4: 7.30113	Sterimol/L: 14.9894

Surface and Volume Properties
Accessible surface: 592.653	Positive charged surface: 326.544	Negative charged surface: 266.109	Volume: 327.875
Hydrophobic surface: 571.573	Hydrophilic surface: 21.08

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

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Ions/Tautomers related molecules: no related molecules available.