MMsINC Database Search


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MMsINC code: MMs00557198

Type: Neutral
Formula: C₂₁H₂₄OS₂

SMILES:

s1cccc1\C=C/1\CC(C\C(=C\c2sccc2)\C\1=O)C(CC)(C)C

InChI:

InChI=1/C21H24OS2/c1-4-21(2,3)17-11-15(13-18-7-5-9-23-18)20(22)16(12-17)14-19-8-6-10-24-19/h5-10,13-14,17H,4,11-12H2,1-3H3/b15-13+,16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.794 kcal/mol

Physical Properties
Molecular Weight: 356.554 g/mol	logS: -7.10585	SlogP: 6.6919	Reactive groups: 1

Topological Properties
Globularity: 0.0671665	Sterimol/B1: 1.99659	Sterimol/B2: 2.86975	Sterimol/B3: 3.7871
Sterimol/B4: 9.31245	Sterimol/L: 16.7965

Surface and Volume Properties
Accessible surface: 578.525	Positive charged surface: 295.013	Negative charged surface: 283.512	Volume: 347.25
Hydrophobic surface: 491.749	Hydrophilic surface: 86.776

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

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.