MMsINC Database Search


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

MMsINC code: MMs02222096

Type: Neutral
Formula: C₁₈H₂₀O₃S

SMILES:

S(=O)(=O)(c1ccccc1C(O)(C)C)c1ccccc1C(C)=C

InChI:

InChI=1/C18H20O3S/c1-13(2)14-9-5-7-11-16(14)22(20,21)17-12-8-6-10-15(17)18(3,4)19/h5-12,19H,1H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.043 kcal/mol

Physical Properties
Molecular Weight: 316.421 g/mol	logS: -4.88851	SlogP: 4.0914	Reactive groups: 0

Topological Properties
Globularity: 0.323222	Sterimol/B1: 2.45786	Sterimol/B2: 2.94493	Sterimol/B3: 5.7364
Sterimol/B4: 6.99432	Sterimol/L: 11.0694

Surface and Volume Properties
Accessible surface: 478.358	Positive charged surface: 275.864	Negative charged surface: 202.494	Volume: 297.875
Hydrophobic surface: 385.191	Hydrophilic surface: 93.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.