MMsINC Database Search


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MMsINC code: MMs02462545

Type: Neutral
Formula: C₁₈H₂₁O₂S+

SMILES:

[S+]1(OC(c2c1cccc2)(C)C)c1ccccc1C(O)(C)C

InChI:

InChI=1/C18H21O2S/c1-17(2,19)13-9-5-7-11-15(13)21-16-12-8-6-10-14(16)18(3,4)20-21/h5-12,19H,1-4H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.994 kcal/mol

Physical Properties
Molecular Weight: 301.43 g/mol	logS: -5.55658	SlogP: 4.7536	Reactive groups: 0

Topological Properties
Globularity: 0.325887	Sterimol/B1: 3.41028	Sterimol/B2: 3.8828	Sterimol/B3: 5.14865
Sterimol/B4: 6.1855	Sterimol/L: 11.7789

Surface and Volume Properties
Accessible surface: 501.994	Positive charged surface: 301.094	Negative charged surface: 200.899	Volume: 295.875
Hydrophobic surface: 395.681	Hydrophilic surface: 106.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.