MMsINC Database Search


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MMsINC code: MMs02293070

Type: Neutral
Formula: C₁₆H₁₂OS₂

SMILES:

s1ccc(Cc2ccccc2)c1C(=O)c1sccc1

InChI:

InChI=1/C16H12OS2/c17-15(14-7-4-9-18-14)16-13(8-10-19-16)11-12-5-2-1-3-6-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3167 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.87396	SlogP: 4.63137	Reactive groups: 0

Topological Properties
Globularity: 0.0583339	Sterimol/B1: 3.53509	Sterimol/B2: 3.6099	Sterimol/B3: 3.69373
Sterimol/B4: 5.47805	Sterimol/L: 15.9464

Surface and Volume Properties
Accessible surface: 486.518	Positive charged surface: 226.2	Negative charged surface: 260.318	Volume: 265.5
Hydrophobic surface: 458.728	Hydrophilic surface: 27.79

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

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Ions/Tautomers related molecules: no related molecules available.