MMsINC Database Search


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

MMsINC code: MMs02766964

Type: Neutral
Formula: C₁₃H₁₂O₂S₂

SMILES:

S1CCSC1=C(C(=O)c1ccccc1)C(=O)C

InChI:

InChI=1/C13H12O2S2/c1-9(14)11(13-16-7-8-17-13)12(15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.663 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -4.79802	SlogP: 3.1499	Reactive groups: 1

Topological Properties
Globularity: 0.16512	Sterimol/B1: 2.39834	Sterimol/B2: 3.64609	Sterimol/B3: 4.10477
Sterimol/B4: 7.79586	Sterimol/L: 12.4428

Surface and Volume Properties
Accessible surface: 455.556	Positive charged surface: 255.142	Negative charged surface: 200.413	Volume: 237.625
Hydrophobic surface: 340.387	Hydrophilic surface: 115.169

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.