MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03253180

Type: Neutral
Formula: C₂₂H₂₀O₂S

SMILES:

S(=O)(=O)(CC(C(=C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O2S/c1-18(19-11-5-2-6-12-19)22(20-13-7-3-8-14-20)17-25(23,24)21-15-9-4-10-16-21/h2-16,22H,1,17H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7396 kcal/mol

Physical Properties
Molecular Weight: 348.466 g/mol	logS: -5.81667	SlogP: 4.9575	Reactive groups: 0

Topological Properties
Globularity: 0.121821	Sterimol/B1: 2.20718	Sterimol/B2: 3.11095	Sterimol/B3: 6.06723
Sterimol/B4: 7.76722	Sterimol/L: 16.7374

Surface and Volume Properties
Accessible surface: 596.35	Positive charged surface: 318.568	Negative charged surface: 277.783	Volume: 344.75
Hydrophobic surface: 532.583	Hydrophilic surface: 63.767

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.