MMsINC Database Search


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MMsINC code: MMs02791591

Type: Neutral
Formula: C₁₅H₁₆OS

SMILES:

SCCc1ccccc1-c1ccccc1CO

InChI:

InChI=1/C15H16OS/c16-11-13-6-2-4-8-15(13)14-7-3-1-5-12(14)9-10-17/h1-8,16-17H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3037 kcal/mol

Physical Properties
Molecular Weight: 244.358 g/mol	logS: -4.60577	SlogP: 3.58457	Reactive groups: 1

Topological Properties
Globularity: 0.430917	Sterimol/B1: 3.59688	Sterimol/B2: 4.34321	Sterimol/B3: 5.06026
Sterimol/B4: 7.03587	Sterimol/L: 12.0574

Surface and Volume Properties
Accessible surface: 460.878	Positive charged surface: 273.337	Negative charged surface: 186.715	Volume: 248
Hydrophobic surface: 355.195	Hydrophilic surface: 105.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.