MMsINC Database Search


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MMsINC code: MMs02222099

Type: Neutral
Formula: C₁₈H₂₂O₄S

SMILES:

S(=O)(=O)(c1ccccc1C(O)(C)C)c1ccccc1C(O)(C)C

InChI:

InChI=1/C18H22O4S/c1-17(2,19)13-9-5-7-11-15(13)23(21,22)16-12-8-6-10-14(16)18(3,4)20/h5-12,19-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=293.458 kcal/mol

Physical Properties
Molecular Weight: 334.436 g/mol	logS: -4.20031	SlogP: 3.5972	Reactive groups: 0

Topological Properties
Globularity: 0.334511	Sterimol/B1: 2.17758	Sterimol/B2: 4.39249	Sterimol/B3: 4.43751
Sterimol/B4: 6.71594	Sterimol/L: 12.3091

Surface and Volume Properties
Accessible surface: 516.967	Positive charged surface: 309.439	Negative charged surface: 207.527	Volume: 307.25
Hydrophobic surface: 383.652	Hydrophilic surface: 133.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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.