MMsINC Database Search


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

MMsINC code: MMs02209406

Type: Neutral
Formula: C₁₉H₁₈OS

SMILES:

s1cccc1\C=C/1\CCC\C(=C/c2ccc(cc2)C)\C\1=O

InChI:

InChI=1/C19H18OS/c1-14-7-9-15(10-8-14)12-16-4-2-5-17(19(16)20)13-18-6-3-11-21-18/h3,6-13H,2,4-5H2,1H3/b16-12+,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.687 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -5.197	SlogP: 5.27652	Reactive groups: 1

Topological Properties
Globularity: 0.0294645	Sterimol/B1: 2.86539	Sterimol/B2: 2.92014	Sterimol/B3: 3.54968
Sterimol/B4: 5.15046	Sterimol/L: 18.0431

Surface and Volume Properties
Accessible surface: 535.55	Positive charged surface: 291.337	Negative charged surface: 244.213	Volume: 293.75
Hydrophobic surface: 500.909	Hydrophilic surface: 34.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.