MMsINC Database Search


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

MMsINC code: MMs00382531

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

S(CCNC(=O)\C=C\c1ccccc1)c1ncccc1

InChI:

InChI=1/C16H16N2OS/c19-15(10-9-14-6-2-1-3-7-14)17-12-13-20-16-8-4-5-11-18-16/h1-11H,12-13H2,(H,17,19)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5077 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -3.90569	SlogP: 3.0033	Reactive groups: 0

Topological Properties
Globularity: 0.00325109	Sterimol/B1: 2.37371	Sterimol/B2: 2.37651	Sterimol/B3: 3.17719
Sterimol/B4: 5.5413	Sterimol/L: 19.803

Surface and Volume Properties
Accessible surface: 565.662	Positive charged surface: 327.695	Negative charged surface: 237.966	Volume: 283
Hydrophobic surface: 470.753	Hydrophilic surface: 94.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.