MMsINC Database Search


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

MMsINC code: MMs01076746

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1cc(ccc1)C(C)C

InChI:

InChI=1/C18H22O2S/c1-12(2)16-7-6-8-17(11-16)21(19,20)18-14(4)9-13(3)10-15(18)5/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6391 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -5.64865	SlogP: 4.56806	Reactive groups: 0

Topological Properties
Globularity: 0.145204	Sterimol/B1: 2.48095	Sterimol/B2: 2.86783	Sterimol/B3: 6.0816
Sterimol/B4: 6.20861	Sterimol/L: 14.7311

Surface and Volume Properties
Accessible surface: 538.087	Positive charged surface: 309.737	Negative charged surface: 228.35	Volume: 302.75
Hydrophobic surface: 452.604	Hydrophilic surface: 85.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.