MMsINC Database Search


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

MMsINC code: MMs00006840

Type: Neutral
Formula: C₈H₁₀OS

SMILES:

SCc1ccc(OC)cc1

InChI:

InChI=1/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3848 kcal/mol

Physical Properties
Molecular Weight: 154.233 g/mol	logS: -2.39728	SlogP: 2.3914	Reactive groups: 1

Topological Properties
Globularity: 0.0456321	Sterimol/B1: 2.54185	Sterimol/B2: 3.2018	Sterimol/B3: 3.35878
Sterimol/B4: 4.41867	Sterimol/L: 12.2281

Surface and Volume Properties
Accessible surface: 353.408	Positive charged surface: 226.288	Negative charged surface: 127.12	Volume: 152.375
Hydrophobic surface: 283.445	Hydrophilic surface: 69.963

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.