MMsINC Database Search


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

MMsINC code: MMs02461151

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(\N=C\[C-]([n+]1ccc(cc1)C)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O4S/c1-4-24-18(21)17(20-11-9-15(3)10-12-20)13-19-25(22,23)16-7-5-14(2)6-8-16/h5-13H,4H2,1-3H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4023 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.83539	SlogP: 1.99383	Reactive groups: 0

Topological Properties
Globularity: 0.048925	Sterimol/B1: 2.51737	Sterimol/B2: 3.1426	Sterimol/B3: 4.23384
Sterimol/B4: 9.01486	Sterimol/L: 18.5748

Surface and Volume Properties
Accessible surface: 640.338	Positive charged surface: 367.906	Negative charged surface: 272.432	Volume: 333.375
Hydrophobic surface: 513.544	Hydrophilic surface: 126.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.