MMsINC Database Search


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

MMsINC code: MMs02676784

Type: Neutral
Formula: C₁₉H₁₆O₂S₂

SMILES:

s1cccc1C(=O)CC(CC(=O)c1sccc1)c1ccccc1

InChI:

InChI=1/C19H16O2S2/c20-16(18-8-4-10-22-18)12-15(14-6-2-1-3-7-14)13-17(21)19-9-5-11-23-19/h1-11,15H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5253 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -4.87015	SlogP: 5.4392	Reactive groups: 0

Topological Properties
Globularity: 0.0894122	Sterimol/B1: 2.5089	Sterimol/B2: 3.45972	Sterimol/B3: 4.33506
Sterimol/B4: 8.14658	Sterimol/L: 17.0737

Surface and Volume Properties
Accessible surface: 581.153	Positive charged surface: 271.984	Negative charged surface: 309.169	Volume: 315.875
Hydrophobic surface: 543.549	Hydrophilic surface: 37.604

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.