MMsINC Database Search


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

MMsINC code: MMs03033766

Type: Neutral
Formula: C₉H₁₀OS₂

SMILES:

S(SC(=O)C)Cc1ccccc1

InChI:

InChI=1/C9H10OS2/c1-8(10)12-11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.52 kcal/mol

Physical Properties
Molecular Weight: 198.31 g/mol	logS: -3.84879	SlogP: 3.3809	Reactive groups: 1

Topological Properties
Globularity: 0.0482557	Sterimol/B1: 2.88427	Sterimol/B2: 3.31369	Sterimol/B3: 3.44823
Sterimol/B4: 4.7824	Sterimol/L: 12.4587

Surface and Volume Properties
Accessible surface: 387.261	Positive charged surface: 195.091	Negative charged surface: 192.17	Volume: 185
Hydrophobic surface: 311.095	Hydrophilic surface: 76.166

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.