MMsINC Database Search


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

MMsINC code: MMs03246853

Type: Neutral
Formula: C₂₂H₃₀O₂S

SMILES:

S(Cc1cc(O)c(cc1)C(C)(C)C)Cc1cc(O)c(cc1)C(C)(C)C

InChI:

InChI=1/C22H30O2S/c1-21(2,3)17-9-7-15(11-19(17)23)13-25-14-16-8-10-18(20(24)12-16)22(4,5)6/h7-12,23-24H,13-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.265 kcal/mol

Physical Properties
Molecular Weight: 358.546 g/mol	logS: -6.80658	SlogP: 6.659	Reactive groups: 0

Topological Properties
Globularity: 0.0666716	Sterimol/B1: 2.44542	Sterimol/B2: 3.13464	Sterimol/B3: 5.44353
Sterimol/B4: 5.64584	Sterimol/L: 19.6809

Surface and Volume Properties
Accessible surface: 661.993	Positive charged surface: 431.001	Negative charged surface: 230.992	Volume: 372.5
Hydrophobic surface: 461.314	Hydrophilic surface: 200.679

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