MMsINC Database Search


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

MMsINC code: MMs01251635

Type: Neutral
Formula: C₁₂H₁₀OS

SMILES:

s1c(ccc1C(=O)C)-c1ccccc1

InChI:

InChI=1/C12H10OS/c1-9(13)11-7-8-12(14-11)10-5-3-2-4-6-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5413 kcal/mol

Physical Properties
Molecular Weight: 202.277 g/mol	logS: -3.899	SlogP: 3.6177	Reactive groups: 0

Topological Properties
Globularity: 0.00616378	Sterimol/B1: 2.37487	Sterimol/B2: 2.37524	Sterimol/B3: 2.92819
Sterimol/B4: 5.24784	Sterimol/L: 13.7215

Surface and Volume Properties
Accessible surface: 405.182	Positive charged surface: 191.464	Negative charged surface: 213.717	Volume: 197.875
Hydrophobic surface: 364.582	Hydrophilic surface: 40.6

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.