MMsINC Database Search


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MMsINC code: MMs01227313

Type: Neutral
Formula: C₁₉H₂₀OS

SMILES:

S1C(CC(=O)CC1c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H20OS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19(21-18)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8014 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -5.31009	SlogP: 5.37294	Reactive groups: 0

Topological Properties
Globularity: 0.0805344	Sterimol/B1: 2.44194	Sterimol/B2: 3.41222	Sterimol/B3: 4.2314
Sterimol/B4: 7.68462	Sterimol/L: 15.6831

Surface and Volume Properties
Accessible surface: 533.659	Positive charged surface: 310.542	Negative charged surface: 223.117	Volume: 301.125
Hydrophobic surface: 477.663	Hydrophilic surface: 55.996

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.