MMsINC Database Search


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MMsINC code: MMs02154583

Type: Neutral
Formula: C₁₈H₂₂O₅S

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(O)COCc1ccc(OC)cc1

InChI:

InChI=1/C18H22O5S/c1-22-18-9-7-15(8-10-18)11-23-12-17(19)14-24(20,21)13-16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8052 kcal/mol

Physical Properties
Molecular Weight: 350.435 g/mol	logS: -3.22799	SlogP: 2.7205	Reactive groups: 0

Topological Properties
Globularity: 0.045812	Sterimol/B1: 2.32192	Sterimol/B2: 3.4634	Sterimol/B3: 3.98674
Sterimol/B4: 5.76103	Sterimol/L: 21.2857

Surface and Volume Properties
Accessible surface: 646.568	Positive charged surface: 415.453	Negative charged surface: 231.115	Volume: 329.125
Hydrophobic surface: 541.492	Hydrophilic surface: 105.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.