MMsINC Database Search


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

MMsINC code: MMs02368864

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

S1(=O)(=O)CC=C1c1ccccc1

InChI:

InChI=1/C9H8O2S/c10-12(11)7-6-9(12)8-4-2-1-3-5-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1083 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -2.18982	SlogP: 1.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0388753	Sterimol/B1: 3.05684	Sterimol/B2: 3.07432	Sterimol/B3: 3.61449
Sterimol/B4: 3.71537	Sterimol/L: 10.9905

Surface and Volume Properties
Accessible surface: 353.712	Positive charged surface: 129.647	Negative charged surface: 182.847	Volume: 161.625
Hydrophobic surface: 242.773	Hydrophilic surface: 110.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.