MMsINC Database Search


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MMsINC code: MMs03294574

Type: Neutral
Formula: C₁₉H₁₂OS₂

SMILES:

s1c(ccc1C(=O)\C=C\c1sccc1)C#Cc1ccccc1

InChI:

InChI=1/C19H12OS2/c20-18(12-10-16-7-4-14-21-16)19-13-11-17(22-19)9-8-15-5-2-1-3-6-15/h1-7,10-14H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.089 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -6.39947	SlogP: 5.10551	Reactive groups: 1

Topological Properties
Globularity: 1.27295e-07	Sterimol/B1: 2.17939	Sterimol/B2: 2.19112	Sterimol/B3: 3.90544
Sterimol/B4: 6.82094	Sterimol/L: 19.9014

Surface and Volume Properties
Accessible surface: 600.389	Positive charged surface: 241.429	Negative charged surface: 358.96	Volume: 303.125
Hydrophobic surface: 565.482	Hydrophilic surface: 34.907

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.