MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01371433

Type: Neutral
Formula: C₂₀H₂₀N₂S

SMILES:

S=C1N(CC(C)=C)C(=C(N1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N2S/c1-15(2)14-22-19(17-12-8-5-9-13-17)18(21(3)20(22)23)16-10-6-4-7-11-16/h4-13H,1,14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.164 kcal/mol

Physical Properties
Molecular Weight: 320.46 g/mol	logS: -5.91761	SlogP: 4.6208	Reactive groups: 0

Topological Properties
Globularity: 0.16595	Sterimol/B1: 2.49942	Sterimol/B2: 5.01917	Sterimol/B3: 6.08119
Sterimol/B4: 6.49336	Sterimol/L: 13.6183

Surface and Volume Properties
Accessible surface: 548.414	Positive charged surface: 335.407	Negative charged surface: 213.006	Volume: 329.5
Hydrophobic surface: 454.037	Hydrophilic surface: 94.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.