MMsINC Database Search


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

MMsINC code: MMs02878855

Type: Neutral
Formula: C₂₂H₃₀O₄S

SMILES:

S(=O)(=O)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C

InChI:

InChI=1/C22H30O4S/c1-13-9-17(23)15(21(3,4)5)11-19(13)27(25,26)20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.221 kcal/mol

Physical Properties
Molecular Weight: 390.544 g/mol	logS: -6.35873	SlogP: 5.14244	Reactive groups: 0

Topological Properties
Globularity: 0.0920276	Sterimol/B1: 2.269	Sterimol/B2: 3.81236	Sterimol/B3: 4.32617
Sterimol/B4: 7.2845	Sterimol/L: 16.8258

Surface and Volume Properties
Accessible surface: 606.783	Positive charged surface: 363.582	Negative charged surface: 243.201	Volume: 381.875
Hydrophobic surface: 393.018	Hydrophilic surface: 213.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.