MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00283299

Type: Neutral
Formula: C₂₀H₁₈O₂S

SMILES:

s1cc(C(OCC)=O)c(Cc2ccccc2)c1-c1ccccc1

InChI:

InChI=1/C20H18O2S/c1-2-22-20(21)18-14-23-19(16-11-7-4-8-12-16)17(18)13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0748 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -5.94568	SlogP: 5.18257	Reactive groups: 0

Topological Properties
Globularity: 0.097642	Sterimol/B1: 3.61759	Sterimol/B2: 4.00371	Sterimol/B3: 4.19553
Sterimol/B4: 6.97214	Sterimol/L: 16.1465

Surface and Volume Properties
Accessible surface: 562.888	Positive charged surface: 314.234	Negative charged surface: 248.654	Volume: 317.625
Hydrophobic surface: 521.305	Hydrophilic surface: 41.583

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.