MMsINC Database Search


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MMsINC code: MMs00109031

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1556 kcal/mol

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

Topological Properties
Globularity: 0.0750157	Sterimol/B1: 3.3921	Sterimol/B2: 3.67749	Sterimol/B3: 3.83798
Sterimol/B4: 5.91163	Sterimol/L: 16.4134

Surface and Volume Properties
Accessible surface: 552.658	Positive charged surface: 278.66	Negative charged surface: 273.998	Volume: 289.75
Hydrophobic surface: 504.271	Hydrophilic surface: 48.387

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.