MMsINC Database Search


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

MMsINC code: MMs00007991

Type: Neutral
Formula: C₁₃H₁₄OS₂

SMILES:

s1c(-c2sccc2C)c(cc1C(=O)CC)C

InChI:

InChI=1/C13H14OS2/c1-4-10(14)11-7-9(3)13(16-11)12-8(2)5-6-15-12/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5042 kcal/mol

Physical Properties
Molecular Weight: 250.386 g/mol	logS: -4.04426	SlogP: 4.68614	Reactive groups: 0

Topological Properties
Globularity: 0.052599	Sterimol/B1: 3.24612	Sterimol/B2: 3.33558	Sterimol/B3: 3.51941
Sterimol/B4: 5.9833	Sterimol/L: 14.3715

Surface and Volume Properties
Accessible surface: 466.563	Positive charged surface: 249.016	Negative charged surface: 217.548	Volume: 240
Hydrophobic surface: 411.245	Hydrophilic surface: 55.318

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.