MMsINC Database Search


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

MMsINC code: MMs00020792

Type: Neutral
Formula: C₈H₈O₂S

SMILES:

S(C(=O)c1ccccc1)CO

InChI:

InChI=1/C8H8O2S/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1269 kcal/mol

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -2.24059	SlogP: 1.5098	Reactive groups: 0

Topological Properties
Globularity: 0.0229415	Sterimol/B1: 2.58063	Sterimol/B2: 2.70622	Sterimol/B3: 3.58942
Sterimol/B4: 3.88984	Sterimol/L: 11.9407

Surface and Volume Properties
Accessible surface: 353.178	Positive charged surface: 189.183	Negative charged surface: 163.995	Volume: 155.625
Hydrophobic surface: 226.98	Hydrophilic surface: 126.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.