MMsINC Database Search


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MMsINC code: MMs03285563

Type: Neutral
Formula: C₂₃H₁₆OS₂

SMILES:

s1ccc(-c2ccccc2)c1C(=O)\C=C\c1sccc1-c1ccccc1

InChI:

InChI=1/C23H16OS2/c24-21(23-20(14-16-26-23)18-9-5-2-6-10-18)11-12-22-19(13-15-25-22)17-7-3-1-4-8-17/h1-16H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.871 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -8.42961	SlogP: 7.0397	Reactive groups: 1

Topological Properties
Globularity: 0.0415565	Sterimol/B1: 2.55341	Sterimol/B2: 3.07364	Sterimol/B3: 3.39098
Sterimol/B4: 8.77017	Sterimol/L: 14.5143

Surface and Volume Properties
Accessible surface: 631.836	Positive charged surface: 277.189	Negative charged surface: 354.647	Volume: 355.75
Hydrophobic surface: 615.226	Hydrophilic surface: 16.61

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.