MMsINC Database Search


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MMsINC code: MMs01591978

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)=85.3384 kcal/mol

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

Topological Properties
Globularity: 0.0106226	Sterimol/B1: 2.59935	Sterimol/B2: 3.23414	Sterimol/B3: 3.34236
Sterimol/B4: 5.79921	Sterimol/L: 21.3587

Surface and Volume Properties
Accessible surface: 626.524	Positive charged surface: 360.583	Negative charged surface: 265.942	Volume: 330.875
Hydrophobic surface: 516.567	Hydrophilic surface: 109.957

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.