MMsINC Database Search


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

MMsINC code: MMs03225435

Type: Neutral
Formula: C₁₇H₁₂OS

SMILES:

s1cc(cc1)\C=C\C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H12OS/c18-17(8-5-13-9-10-19-12-13)16-7-6-14-3-1-2-4-15(14)11-16/h1-12H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7606 kcal/mol

Physical Properties
Molecular Weight: 264.348 g/mol	logS: -5.49514	SlogP: 4.7974	Reactive groups: 1

Topological Properties
Globularity: 3.24834e-07	Sterimol/B1: 2.18462	Sterimol/B2: 2.18538	Sterimol/B3: 3.4912
Sterimol/B4: 4.6915	Sterimol/L: 17.0908

Surface and Volume Properties
Accessible surface: 505.125	Positive charged surface: 199.524	Negative charged surface: 294.529	Volume: 260.625
Hydrophobic surface: 470.35	Hydrophilic surface: 34.775

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.