MMsINC Database Search


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

MMsINC code: MMs00389690

Type: Neutral
Formula: C₁₉H₁₄OS₂

SMILES:

s1cccc1\C=C\C(=O)c1ccc(Sc2ccccc2)cc1

InChI:

InChI=1/C19H14OS2/c20-19(13-12-16-7-4-14-21-16)15-8-10-18(11-9-15)22-17-5-2-1-3-6-17/h1-14H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0046 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -6.61544	SlogP: 5.7954	Reactive groups: 1

Topological Properties
Globularity: 0.0531242	Sterimol/B1: 2.59447	Sterimol/B2: 2.77914	Sterimol/B3: 5.1512
Sterimol/B4: 6.42829	Sterimol/L: 18.5262

Surface and Volume Properties
Accessible surface: 566.809	Positive charged surface: 247.583	Negative charged surface: 319.226	Volume: 306.125
Hydrophobic surface: 498.93	Hydrophilic surface: 67.879

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.