MMsINC Database Search


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

MMsINC code: MMs02315464

Type: Neutral
Formula: C₁₇H₂₀O₂S₂

SMILES:

S(SCCCC)(=O)(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20O2S2/c1-2-3-14-20-21(18,19)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.818 kcal/mol

Physical Properties
Molecular Weight: 320.477 g/mol	logS: -5.38551	SlogP: 4.7346	Reactive groups: 0

Topological Properties
Globularity: 0.208841	Sterimol/B1: 2.38587	Sterimol/B2: 3.50528	Sterimol/B3: 5.63584
Sterimol/B4: 7.61774	Sterimol/L: 13.8081

Surface and Volume Properties
Accessible surface: 524.458	Positive charged surface: 284.932	Negative charged surface: 239.525	Volume: 303.375
Hydrophobic surface: 418.648	Hydrophilic surface: 105.81

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.