MMsINC Database Search


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MMsINC code: MMs01698341

Type: Neutral
Formula: C₁₆H₁₆OS₂

SMILES:

s1c(C)c(cc1C)C(=O)\C=C\c1ccc(SC)cc1

InChI:

InChI=1/C16H16OS2/c1-11-10-15(12(2)19-11)16(17)9-6-13-4-7-14(18-3)8-5-13/h4-10H,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5643 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -5.26544	SlogP: 4.98294	Reactive groups: 1

Topological Properties
Globularity: 0.00855982	Sterimol/B1: 1.969	Sterimol/B2: 2.51202	Sterimol/B3: 2.51329
Sterimol/B4: 8.13909	Sterimol/L: 16.0071

Surface and Volume Properties
Accessible surface: 542.799	Positive charged surface: 259.111	Negative charged surface: 283.687	Volume: 282.75
Hydrophobic surface: 474.639	Hydrophilic surface: 68.16

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.