MMsINC Database Search


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

MMsINC code: MMs03165072

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(n1cc(nc1-c1ccccc1)C)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C19H20N2O3S/c1-4-24-18-11-10-17(12-14(18)2)25(22,23)21-13-15(3)20-19(21)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.431 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -5.46717	SlogP: 3.80264	Reactive groups: 0

Topological Properties
Globularity: 0.149681	Sterimol/B1: 3.31889	Sterimol/B2: 5.24785	Sterimol/B3: 5.35485
Sterimol/B4: 5.41158	Sterimol/L: 16.1294

Surface and Volume Properties
Accessible surface: 569.248	Positive charged surface: 343.68	Negative charged surface: 225.568	Volume: 329.75
Hydrophobic surface: 466.173	Hydrophilic surface: 103.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.