MMsINC Database Search


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

MMsINC code: MMs01754560

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S1\C(=C/c2ccc(OC)cc2OC)\C(=O)N=C1Nc1ccccc1

InChI:

InChI=1/C18H16N2O3S/c1-22-14-9-8-12(15(11-14)23-2)10-16-17(21)20-18(24-16)19-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20,21)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.816 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.11005	SlogP: 3.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0185064	Sterimol/B1: 2.05073	Sterimol/B2: 2.51698	Sterimol/B3: 3.30045
Sterimol/B4: 8.77156	Sterimol/L: 17.5104

Surface and Volume Properties
Accessible surface: 590.782	Positive charged surface: 373.796	Negative charged surface: 216.985	Volume: 312.75
Hydrophobic surface: 464.162	Hydrophilic surface: 126.62

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.