MMsINC Database Search


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MMsINC code: MMs03135238

Type: Neutral
Formula: C₁₆H₂₄O₄S₂

SMILES:

S1CCOCCOCCSCCOc2c(OCC1)cccc2

InChI:

InChI=1/C16H24O4S2/c1-2-4-16-15(3-1)19-9-13-21-11-7-17-5-6-18-8-12-22-14-10-20-16/h1-4H,5-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.202 kcal/mol

Physical Properties
Molecular Weight: 344.496 g/mol	logS: -3.90352	SlogP: 2.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0419246	Sterimol/B1: 2.90822	Sterimol/B2: 3.13983	Sterimol/B3: 5.46711
Sterimol/B4: 6.82955	Sterimol/L: 14.7291

Surface and Volume Properties
Accessible surface: 590.941	Positive charged surface: 450.703	Negative charged surface: 140.238	Volume: 328.375
Hydrophobic surface: 519.302	Hydrophilic surface: 71.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.