MMsINC Database Search


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MMsINC code: MMs03506825

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5585 kcal/mol

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

Topological Properties
Globularity: 0.12414	Sterimol/B1: 3.58269	Sterimol/B2: 4.12385	Sterimol/B3: 6.28026
Sterimol/B4: 7.18624	Sterimol/L: 14.9469

Surface and Volume Properties
Accessible surface: 635.166	Positive charged surface: 405.013	Negative charged surface: 230.153	Volume: 352.75
Hydrophobic surface: 446.392	Hydrophilic surface: 188.774

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

MMs03506826
PUBCHEM-ZINC06036875