MMsINC Database Search


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MMsINC code: MMs02658913

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(=O)(=O)(CC(=C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O2S/c1-13(14-8-4-2-5-9-14)12-18(16,17)15-10-6-3-7-11-15/h2-11H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2652 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.79929	SlogP: 3.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0913838	Sterimol/B1: 2.15511	Sterimol/B2: 2.87874	Sterimol/B3: 4.4663
Sterimol/B4: 6.86529	Sterimol/L: 14.3785

Surface and Volume Properties
Accessible surface: 479.208	Positive charged surface: 249.549	Negative charged surface: 229.658	Volume: 248.875
Hydrophobic surface: 405.733	Hydrophilic surface: 73.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.