MMsINC Database Search


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

MMsINC code: MMs00008481

Type: Neutral
Formula: C₈H₁₀OS

SMILES:

s1c(C)c(cc1C)C(=O)C

InChI:

InChI=1/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3534 kcal/mol

Physical Properties
Molecular Weight: 154.233 g/mol	logS: -1.97768	SlogP: 2.56754	Reactive groups: 0

Topological Properties
Globularity: 0.0497827	Sterimol/B1: 2.51198	Sterimol/B2: 2.51279	Sterimol/B3: 4.16385
Sterimol/B4: 4.7562	Sterimol/L: 9.86977

Surface and Volume Properties
Accessible surface: 339.548	Positive charged surface: 178.65	Negative charged surface: 160.898	Volume: 154.375
Hydrophobic surface: 307.701	Hydrophilic surface: 31.847

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.