MMsINC Database Search


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

MMsINC code: MMs02407046

Type: Neutral
Formula: C₁₄H₁₄O₂S₂

SMILES:

S(S(=O)c1ccc(cc1)C)(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H14O2S2/c1-11-3-7-13(8-4-11)17(15)18(16)14-9-5-12(2)6-10-14/h3-10H,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2404 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -4.81932	SlogP: 3.13384	Reactive groups: 0

Topological Properties
Globularity: 0.0415286	Sterimol/B1: 3.341	Sterimol/B2: 3.40632	Sterimol/B3: 3.76452
Sterimol/B4: 3.88949	Sterimol/L: 16.7785

Surface and Volume Properties
Accessible surface: 505.559	Positive charged surface: 274.738	Negative charged surface: 230.821	Volume: 255.875
Hydrophobic surface: 425.539	Hydrophilic surface: 80.02

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.