MMsINC Database Search


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MMsINC code: MMs02367751

Type: Neutral
Formula: C₂₀H₂₆O₄S

SMILES:

S(OCCOc1ccc(cc1)C(CC)(C)C)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H26O4S/c1-5-20(3,4)17-8-10-18(11-9-17)23-14-15-24-25(21,22)19-12-6-16(2)7-13-19/h6-13H,5,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.877 kcal/mol

Physical Properties
Molecular Weight: 362.49 g/mol	logS: -6.63357	SlogP: 4.46692	Reactive groups: 0

Topological Properties
Globularity: 0.0508463	Sterimol/B1: 3.32797	Sterimol/B2: 4.72278	Sterimol/B3: 4.91728
Sterimol/B4: 5.33753	Sterimol/L: 18.81

Surface and Volume Properties
Accessible surface: 654.044	Positive charged surface: 384.486	Negative charged surface: 269.558	Volume: 355.25
Hydrophobic surface: 521.213	Hydrophilic surface: 132.831

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.