MMsINC Database Search


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

MMsINC code: MMs02054795

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

s1cccc1CC(=O)NC1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C16H16N2O2S/c19-15(10-14-7-4-8-21-14)17-12-9-16(20)18(11-12)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0289 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.32035	SlogP: 2.21227	Reactive groups: 0

Topological Properties
Globularity: 0.0314835	Sterimol/B1: 2.82638	Sterimol/B2: 3.50617	Sterimol/B3: 3.8954
Sterimol/B4: 5.04658	Sterimol/L: 18.2646

Surface and Volume Properties
Accessible surface: 547.52	Positive charged surface: 306.427	Negative charged surface: 241.093	Volume: 282.625
Hydrophobic surface: 472.55	Hydrophilic surface: 74.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.