MMsINC Database Search


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

MMsINC code: MMs00840343

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2O2S/c1-2-23-16-10-8-15(9-11-16)20-18(22)13-24-19-12-7-14-5-3-4-6-17(14)21-19/h3-12H,2,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5673 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.6801	SlogP: 4.3643	Reactive groups: 0

Topological Properties
Globularity: 0.00887295	Sterimol/B1: 2.71821	Sterimol/B2: 2.90419	Sterimol/B3: 4.71207
Sterimol/B4: 4.85219	Sterimol/L: 21.3722

Surface and Volume Properties
Accessible surface: 625.654	Positive charged surface: 370.575	Negative charged surface: 249.97	Volume: 324.125
Hydrophobic surface: 498.492	Hydrophilic surface: 127.162

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.