MMsINC Database Search


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MMsINC code: MMs03315666

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

s1c2c(nc1/C(=C\c1ccc(OCCCC)cc1)/C#N)cccc2

InChI:

InChI=1/C20H18N2OS/c1-2-3-12-23-17-10-8-15(9-11-17)13-16(14-21)20-22-18-6-4-5-7-19(18)24-20/h4-11,13H,2-3,12H2,1H3/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5811 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -5.63063	SlogP: 5.53938	Reactive groups: 0

Topological Properties
Globularity: 0.0445964	Sterimol/B1: 3.3714	Sterimol/B2: 3.85025	Sterimol/B3: 4.7061
Sterimol/B4: 7.45346	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 617.247	Positive charged surface: 354.788	Negative charged surface: 262.459	Volume: 329.875
Hydrophobic surface: 494.308	Hydrophilic surface: 122.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.