MMsINC Database Search


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

MMsINC code: MMs00517490

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S(CC(OCC)=O)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O2S/c1-2-24-19(23)14-25-20-21-17(15-9-5-3-6-10-15)13-18(22-20)16-11-7-4-8-12-16/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3582 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -7.43662	SlogP: 4.4658	Reactive groups: 1

Topological Properties
Globularity: 0.00586607	Sterimol/B1: 2.37495	Sterimol/B2: 2.37553	Sterimol/B3: 5.04944
Sterimol/B4: 8.63046	Sterimol/L: 18.7268

Surface and Volume Properties
Accessible surface: 642.413	Positive charged surface: 347.629	Negative charged surface: 283.132	Volume: 339.625
Hydrophobic surface: 504.161	Hydrophilic surface: 138.252

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.