MMsINC Database Search


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MMsINC code: MMs03496295

Type: Neutral
Formula: C₁₈H₃₀O₅S

SMILES:

S(O)(=O)(=O)CCOCCOc1ccccc1CC(CC(C)(C)C)C

InChI:

InChI=1/C18H30O5S/c1-15(14-18(2,3)4)13-16-7-5-6-8-17(16)23-10-9-22-11-12-24(19,20)21/h5-8,15H,9-14H2,1-4H3,(H,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.533 kcal/mol

Physical Properties
Molecular Weight: 358.499 g/mol	logS: -5.36546	SlogP: 3.01887	Reactive groups: 0

Topological Properties
Globularity: 0.117353	Sterimol/B1: 2.61709	Sterimol/B2: 4.7835	Sterimol/B3: 5.60131
Sterimol/B4: 7.40035	Sterimol/L: 16.1033

Surface and Volume Properties
Accessible surface: 637.253	Positive charged surface: 408.819	Negative charged surface: 228.434	Volume: 350.5
Hydrophobic surface: 452.997	Hydrophilic surface: 184.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03496296
PUBCHEM-ZINC06021070