MMsINC Database Search


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

MMsINC code: MMs01372916

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

s1c2c(nc1COC(=O)CNC(=O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H16N2O4S/c1-23-13-8-6-12(7-9-13)18(22)19-10-17(21)24-11-16-20-14-4-2-3-5-15(14)25-16/h2-9H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0794 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.27439	SlogP: 3.0445	Reactive groups: 1

Topological Properties
Globularity: 0.0213809	Sterimol/B1: 1.969	Sterimol/B2: 3.87793	Sterimol/B3: 4.06667
Sterimol/B4: 6.12278	Sterimol/L: 22.1216

Surface and Volume Properties
Accessible surface: 631.59	Positive charged surface: 376.928	Negative charged surface: 254.662	Volume: 321.75
Hydrophobic surface: 505.317	Hydrophilic surface: 126.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.