MMsINC Database Search


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

MMsINC code: MMs03729831

Type: Neutral
Formula: C₁₉H₁₈O₃S

SMILES:

s1cccc1C1CC(=CC(=O)C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C19H18O3S/c1-2-22-19(21)18-15(17-9-6-10-23-17)11-14(12-16(18)20)13-7-4-3-5-8-13/h3-10,12,15,18H,2,11H2,1H3/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3923 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -4.23842	SlogP: 4.0674	Reactive groups: 1

Topological Properties
Globularity: 0.0757781	Sterimol/B1: 2.41669	Sterimol/B2: 3.47951	Sterimol/B3: 4.00525
Sterimol/B4: 9.0019	Sterimol/L: 16.4269

Surface and Volume Properties
Accessible surface: 576.81	Positive charged surface: 330.151	Negative charged surface: 246.659	Volume: 312.5
Hydrophobic surface: 501.463	Hydrophilic surface: 75.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.