MMsINC Database Search


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

MMsINC code: MMs02255096

Type: Neutral
Formula: C₁₇H₁₆OS₂

SMILES:

S1CCSC12CC(Oc1c2cccc1)c1ccccc1

InChI:

InChI=1/C17H16OS2/c1-2-6-13(7-3-1)16-12-17(19-10-11-20-17)14-8-4-5-9-15(14)18-16/h1-9,16H,10-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9058 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -5.71589	SlogP: 5.2502	Reactive groups: 0

Topological Properties
Globularity: 0.087733	Sterimol/B1: 3.53283	Sterimol/B2: 3.66732	Sterimol/B3: 5.21528
Sterimol/B4: 5.98103	Sterimol/L: 13.764

Surface and Volume Properties
Accessible surface: 506.069	Positive charged surface: 289.863	Negative charged surface: 216.206	Volume: 284.875
Hydrophobic surface: 442.86	Hydrophilic surface: 63.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.