MMsINC Database Search


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

MMsINC code: MMs00116710

Type: Neutral
Formula: C₁₉H₁₉NO₂S

SMILES:

S(CC(=O)c1c2cc(OC)ccc2n(C)c1C)c1ccccc1

InChI:

InChI=1/C19H19NO2S/c1-13-19(18(21)12-23-15-7-5-4-6-8-15)16-11-14(22-3)9-10-17(16)20(13)2/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5776 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -5.05321	SlogP: 4.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0757397	Sterimol/B1: 2.33795	Sterimol/B2: 3.88691	Sterimol/B3: 4.75166
Sterimol/B4: 9.8462	Sterimol/L: 16.0385

Surface and Volume Properties
Accessible surface: 589.049	Positive charged surface: 354.631	Negative charged surface: 230.006	Volume: 320.25
Hydrophobic surface: 513.612	Hydrophilic surface: 75.437

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.