MMsINC Database Search


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

MMsINC code: MMs01680279

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S(CC=C)C=1NC(=O)C=C(C)C=1C(=O)Nc1ccccc1

InChI:

InChI=1/C16H16N2O2S/c1-3-9-21-16-14(11(2)10-13(19)18-16)15(20)17-12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6637 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.86963	SlogP: 2.832	Reactive groups: 0

Topological Properties
Globularity: 0.0414175	Sterimol/B1: 2.48123	Sterimol/B2: 2.82246	Sterimol/B3: 2.94881
Sterimol/B4: 10.46	Sterimol/L: 13.6728

Surface and Volume Properties
Accessible surface: 540.374	Positive charged surface: 293.854	Negative charged surface: 246.52	Volume: 285.875
Hydrophobic surface: 374.27	Hydrophilic surface: 166.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.