MMsINC Database Search


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

MMsINC code: MMs00305901

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S(CC(OCc1ccccc1)=O)c1nc2c(cc1C#N)cc(cc2)C

InChI:

InChI=1/C20H16N2O2S/c1-14-7-8-18-16(9-14)10-17(11-21)20(22-18)25-13-19(23)24-12-15-5-3-2-4-6-15/h2-10H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9844 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.307	SlogP: 4.5168	Reactive groups: 1

Topological Properties
Globularity: 0.0277434	Sterimol/B1: 2.48744	Sterimol/B2: 3.61546	Sterimol/B3: 3.62
Sterimol/B4: 9.41246	Sterimol/L: 18.59

Surface and Volume Properties
Accessible surface: 639.719	Positive charged surface: 348.889	Negative charged surface: 285.519	Volume: 333
Hydrophobic surface: 477.97	Hydrophilic surface: 161.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.