MMsINC Database Search


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MMsINC code: MMs00438946

Type: Neutral
Formula: C₁₉H₁₆N₂OS

SMILES:

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

InChI:

InChI=1/C19H16N2OS/c1-2-11-22-16-9-7-14(8-10-16)12-15(13-20)19-21-17-5-3-4-6-18(17)23-19/h3-10,12H,2,11H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2684 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -5.11541	SlogP: 5.14928	Reactive groups: 0

Topological Properties
Globularity: 0.0114761	Sterimol/B1: 2.49868	Sterimol/B2: 2.69397	Sterimol/B3: 3.47544
Sterimol/B4: 6.15576	Sterimol/L: 20.3926

Surface and Volume Properties
Accessible surface: 598.463	Positive charged surface: 335.391	Negative charged surface: 263.072	Volume: 312.125
Hydrophobic surface: 486.572	Hydrophilic surface: 111.891

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.