MMsINC Database Search


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

MMsINC code: MMs02595819

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S\1\C(=C\c2ccccc2OC)\C(=O)N/C/1=N/c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.568 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.11005	SlogP: 3.5954	Reactive groups: 0

Topological Properties
Globularity: 0.0462316	Sterimol/B1: 2.3268	Sterimol/B2: 2.53421	Sterimol/B3: 4.03185
Sterimol/B4: 9.06403	Sterimol/L: 15.8604

Surface and Volume Properties
Accessible surface: 590.368	Positive charged surface: 388.272	Negative charged surface: 202.096	Volume: 312.25
Hydrophobic surface: 465.182	Hydrophilic surface: 125.186

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.