MMsINC Database Search


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MMsINC code: MMs03402078

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)=149.3 kcal/mol

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

Topological Properties
Globularity: 0.0792328	Sterimol/B1: 3.283	Sterimol/B2: 4.3455	Sterimol/B3: 4.35935
Sterimol/B4: 5.94069	Sterimol/L: 14.5785

Surface and Volume Properties
Accessible surface: 582.68	Positive charged surface: 333.453	Negative charged surface: 249.227	Volume: 349.5
Hydrophobic surface: 529.182	Hydrophilic surface: 53.498

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.