MMsINC Database Search


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MMsINC code: MMs00109032

Type: Neutral
Formula: C₁₈H₁₆O₂S

SMILES:

s1cccc1C(O)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C18H16O2S/c19-18(17-10-5-11-21-17)15-8-4-9-16(12-15)20-13-14-6-2-1-3-7-14/h1-12,18-19H,13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5432 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -4.54875	SlogP: 4.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0764758	Sterimol/B1: 3.40626	Sterimol/B2: 3.65433	Sterimol/B3: 3.87253
Sterimol/B4: 6.08389	Sterimol/L: 16.1375

Surface and Volume Properties
Accessible surface: 552.805	Positive charged surface: 279.09	Negative charged surface: 273.715	Volume: 290.625
Hydrophobic surface: 504.532	Hydrophilic surface: 48.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.